5-(3,4-dihydroxyphenyl)pent-4-enoic acid

C11H12O4 — CID 90882623

IUPAC5-(3,4-dihydroxyphenyl)pent-4-enoic acid
SMILESO=C(O)CCC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H12O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h1,3,5-7,12-13H,2,4H2,(H,14,15)
InChIKeyDXZIMWVFKMSIPI-UHFFFAOYSA-N
MW208.21 g/mol
LogP1.98
Rot. Bonds4

About 5-(3,4-dihydroxyphenyl)pent-4-enoic acid

5-(3,4-dihydroxyphenyl)pent-4-enoic acid (PubChem CID 90882623) has the molecular formula C11H12O4 and a molecular weight of 208.21 g/mol. Its IUPAC name is 5-(3,4-dihydroxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name5-(3,4-dihydroxyphenyl)pent-4-enoic acid
PubChem CID90882623
Molecular FormulaC11H12O4
Molecular Weight208.21 g/mol
Exact Mass208.07
IUPAC Name5-(3,4-dihydroxyphenyl)pent-4-enoic acid
SMILESO=C(O)CCC=Cc1ccc(O)c(O)c1
InChIInChI=1S/C11H12O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h1,3,5-7,12-13H,2,4H2,(H,14,15)
InChIKeyDXZIMWVFKMSIPI-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
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'}

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Related Compounds

5-(4-hydroxyphenyl)pent-4-enoic acid
CID 67881983
(E)-5-naphthalen-2-ylpent-4-enoic acid
CID 10263103
1,7-bis(3,4-dihydroxyphenyl)hepta-1,6-dien-4-one
CID 67804979
(E)-5-phenylpent-4-enoic acid
CID 5370650
4-[(E)-4-phenylbut-1-enyl]benzene-1,2-diol
CID 19968506
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503
5-(3-chlorophenyl)pent-4-enoic acid
CID 72993428
4-[(E)-hept-1-enyl]benzene-1,2-diol
CID 19968505
5-(3-methoxy-4-methylphenyl)pent-4-enoic acid
CID 54082412
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
5-(4-methoxyphenyl)pent-4-enoic acid
CID 54081465
4-(19-aminononadec-1-enyl)benzene-1,2-diol
CID 67683385

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dihydroxyphenyl)pent-4-enoic acid?
The IUPAC name of 5-(3,4-dihydroxyphenyl)pent-4-enoic acid (CID 90882623) is 5-(3,4-dihydroxyphenyl)pent-4-enoic acid.
What is the SMILES notation for 5-(3,4-dihydroxyphenyl)pent-4-enoic acid?
The canonical SMILES for 5-(3,4-dihydroxyphenyl)pent-4-enoic acid is O=C(O)CCC=Cc1ccc(O)c(O)c1.
What is the InChIKey of 5-(3,4-dihydroxyphenyl)pent-4-enoic acid?
The InChIKey is DXZIMWVFKMSIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h1,3,5-7,12-13H,2,4H2,(H,14,15).
What are the key properties of 5-(3,4-dihydroxyphenyl)pent-4-enoic acid?
5-(3,4-dihydroxyphenyl)pent-4-enoic acid has a molecular weight of 208.21 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-dihydroxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 90882623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).