(Z)-5-Hydroxy-3-butylidene-phthalide - PubChem Public Chemical Database


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(Z)-5-Hydroxy-3-butylidene-phthalide - Compound Summary (CID 642374)

Table of Contents

Synonyms

Properties Computed from Structure:

Molecular Weight	204.22188 [g/mol]
Molecular Formula	C₁₂H₁₂O₃
XLogP3-AA	2.8
H-Bond Donor	1
H-Bond Acceptor	3
Rotatable Bond Count	2
Tautomer Count	5
Exact Mass	204.078644
MonoIsotopic Mass	204.078644
Topological Polar Surface Area	46.5
Heavy Atom Count	15
Formal Charge	0
Complexity	283
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	1
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: (3Z)-3-butylidene-5-hydroxy-2-benzofuran-1-one
Canonical SMILES: CCCC=C1C2=C(C=CC(=C2)O)C(=O)O1
Isomeric SMILES: CCC/C=C\1/C2=C(C=CC(=C2)O)C(=O)O1
InChI: InChI=1S/C12H12O3/c1-2-3-4-11-10-7-8(13)5-6-9(10)12(14)15-11/h4-7,13H,
2-3H2,1H3/b11-4-

InChIKey: NRENRLOUWSVYIA-WCIBSUBMSA-N

Compound Information:

CID 642374

Create Date: 2006-01-18

Similar Compounds: 82 Links

Similar Conformers: 238 Links View Conformers