3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C9H10O4 — CID 20975254

IUPAC3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(O)=C(O)C1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13)
InChIKeyMSLZLPCCEAMFSH-UHFFFAOYSA-N
MW182.18 g/mol
LogP1.53
Rot. Bonds2

About 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid

3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 20975254) has the molecular formula C9H10O4 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID20975254
Molecular FormulaC9H10O4
Molecular Weight182.18 g/mol
Exact Mass182.06
IUPAC Name3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESO=C(O)C=CC1C=CC(O)=C(O)C1
InChIInChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13)
InChIKeyMSLZLPCCEAMFSH-UHFFFAOYSA-N
XLogP1.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-2,7-Dimethyl-2,4-octadienedioic acid
CID 10954516
Dendryphiellic acid A
CID 10888128
(2z,4e)-7-Methylocta-2,4-Dienoic Acid
CID 52940546
Dihydro-cinnamic acid
CID 53997381
Dihydro-caffeic acid
CID 15847196
Dihydro-ferulic acid
CID 17865499
(E)-3-(4-hydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid
CID 17928043
p-Hydroxycoumaric acid
CID 129671844
7-Methylocta-2,4-dienoic acid
CID 12071169
trans-2-Dihydrocinnamic acid
CID 19695148
Dihydroterephthalsaure
CID 21271617
p-Hydroxy-dihydro-cinnamic acid
CID 68626460

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 20975254) is 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is O=C(O)C=CC1C=CC(O)=C(O)C1.
What is the InChIKey of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is MSLZLPCCEAMFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-4,6,10-11H,5H2,(H,12,13).
What are the key properties of 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 182.18 g/mol, XLogP of 1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dihydroxycyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 20975254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).