3,5-dihydroxy-2-prop-2-enylterephthalic acid

C11H10O6 — CID 87696184

IUPAC3,5-dihydroxy-2-prop-2-enylterephthalic acid
SMILESC=CCc1c(C(=O)O)cc(O)c(C(=O)O)c1O
InChIInChI=1S/C11H10O6/c1-2-3-5-6(10(14)15)4-7(12)8(9(5)13)11(16)17/h2,4,12-13H,1,3H2,(H,14,15)(H,16,17)
InChIKeyOFDDSAPQCZONBQ-UHFFFAOYSA-N
MW238.19 g/mol
LogP1.22
Rot. Bonds4

About 3,5-dihydroxy-2-prop-2-enylterephthalic acid

3,5-dihydroxy-2-prop-2-enylterephthalic acid (PubChem CID 87696184) has the molecular formula C11H10O6 and a molecular weight of 238.19 g/mol. Its IUPAC name is 3,5-dihydroxy-2-prop-2-enylterephthalic acid.

Molecular Properties

Compound Name3,5-dihydroxy-2-prop-2-enylterephthalic acid
PubChem CID87696184
Molecular FormulaC11H10O6
Molecular Weight238.19 g/mol
Exact Mass238.05
IUPAC Name3,5-dihydroxy-2-prop-2-enylterephthalic acid
SMILESC=CCc1c(C(=O)O)cc(O)c(C(=O)O)c1O
InChIInChI=1S/C11H10O6/c1-2-3-5-6(10(14)15)4-7(12)8(9(5)13)11(16)17/h2,4,12-13H,1,3H2,(H,14,15)(H,16,17)
InChIKeyOFDDSAPQCZONBQ-UHFFFAOYSA-N
XLogP1.22
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.19
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-hydroxy-2-prop-2-enylbenzoic acid
CID 141207283
4,5-dihydroxy-3-(4-methylphenyl)sulfonyloxy-2-prop-2-enylbenzoic acid
CID 87501433
tris(prop-2-enoic acid);3,5,6-tris(prop-2-enyl)benzene-1,2,4-tricarboxylic acid
CID 175911268
3,4-bis(prop-2-enyl)phthalic acid;phthalic acid
CID 175060882
3,4-diethyl-2,6-dihydroxybenzoic acid
CID 141390426
5-amino-2-hydroxy-3-prop-2-enylbenzoic acid
CID 67985196
2,7-dihydroxynaphthalene-1,4,5,8-tetracarboxylic acid
CID 139950866
3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
tris(prop-2-enyl) phosphate;3,4,5-tris(prop-2-enyl)phthalic acid
CID 175726646
5-phenylmethoxy-4-prop-2-enylbenzene-1,3-dicarboxylic acid
CID 11098989
3,4-bis(prop-2-enyl)pyridine-2,5-dicarboxylic acid
CID 67587173
3,4,5-tris(prop-2-enyl)benzoic acid
CID 69493065

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-prop-2-enylterephthalic acid?
The IUPAC name of 3,5-dihydroxy-2-prop-2-enylterephthalic acid (CID 87696184) is 3,5-dihydroxy-2-prop-2-enylterephthalic acid.
What is the SMILES notation for 3,5-dihydroxy-2-prop-2-enylterephthalic acid?
The canonical SMILES for 3,5-dihydroxy-2-prop-2-enylterephthalic acid is C=CCc1c(C(=O)O)cc(O)c(C(=O)O)c1O.
What is the InChIKey of 3,5-dihydroxy-2-prop-2-enylterephthalic acid?
The InChIKey is OFDDSAPQCZONBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O6/c1-2-3-5-6(10(14)15)4-7(12)8(9(5)13)11(16)17/h2,4,12-13H,1,3H2,(H,14,15)(H,16,17).
What are the key properties of 3,5-dihydroxy-2-prop-2-enylterephthalic acid?
3,5-dihydroxy-2-prop-2-enylterephthalic acid has a molecular weight of 238.19 g/mol, XLogP of 1.22, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-prop-2-enylterephthalic acid is sourced from PubChem (CID 87696184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).