4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid

C11H12O4 — CID 68621917

IUPAC4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
SMILESC=C(CCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H12O4/c1-7(11(14)15)2-3-8-4-5-9(12)10(13)6-8/h4-6,12-13H,1-3H2,(H,14,15)
InChIKeyZGNSHVIGBLLWHZ-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.67
Rot. Bonds4

About 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid

4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid (PubChem CID 68621917) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
PubChem CID68621917
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid
SMILESC=C(CCc1ccc(O)c(O)c1)C(=O)O
InChIInChI=1S/C11H12O4/c1-7(11(14)15)2-3-8-4-5-9(12)10(13)6-8/h4-6,12-13H,1-3H2,(H,14,15)
InChIKeyZGNSHVIGBLLWHZ-UHFFFAOYSA-N
XLogP1.67
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.21
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)propanethioic S-acid
CID 145421410
4-[7-(3,4-dihydroxyphenyl)-3,5-dimethylideneheptyl]benzene-1,2-diol
CID 89366813
1-(3,4-dihydroxyphenyl)-5-(4-hydroxyphenyl)pentan-3-one
CID 56847287
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
3-(3,4-dihydroxyphenyl)propanehydrazide
CID 3746537
3-(3,4-dihydroxyphenyl)-N-methylpropanamide
CID 15132211
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-(3,4-dihydroxyphenyl)acetic acid
CID 547
4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid
CID 122422881
2-[3-(3,4-dihydroxyphenyl)propanoyl]cyclopentane-1,3-dione
CID 21483984
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid?
The IUPAC name of 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid (CID 68621917) is 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid.
What is the SMILES notation for 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid?
The canonical SMILES for 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid is C=C(CCc1ccc(O)c(O)c1)C(=O)O.
What is the InChIKey of 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid?
The InChIKey is ZGNSHVIGBLLWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c1-7(11(14)15)2-3-8-4-5-9(12)10(13)6-8/h4-6,12-13H,1-3H2,(H,14,15).
What are the key properties of 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid?
4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.67, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxyphenyl)-2-methylidenebutanoic acid is sourced from PubChem (CID 68621917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).