(E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid

C10H12O4 — CID 70093156

IUPAC(E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCC1C=CC(O)=CC1(O)/C=C/C(=O)O
InChIInChI=1S/C10H12O4/c1-7-2-3-8(11)6-10(7,14)5-4-9(12)13/h2-7,11,14H,1H3,(H,12,13)/b5-4+
InChIKeyZXNPVIKFQXIFTE-SNAWJCMRSA-N
MW196.20 g/mol
LogP1.01
Rot. Bonds2

About (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid

(E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid (PubChem CID 70093156) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
PubChem CID70093156
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid
SMILESCC1C=CC(O)=CC1(O)/C=C/C(=O)O
InChIInChI=1S/C10H12O4/c1-7-2-3-8(11)6-10(7,14)5-4-9(12)13/h2-7,11,14H,1H3,(H,12,13)/b5-4+
InChIKeyZXNPVIKFQXIFTE-SNAWJCMRSA-N
XLogP1.01
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(1,3-dihydroxy-6-methylcyclohexa-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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The IUPAC name of (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid (CID 70093156) is (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid is CC1C=CC(O)=CC1(O)/C=C/C(=O)O.
What is the InChIKey of (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
The InChIKey is ZXNPVIKFQXIFTE-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H12O4/c1-7-2-3-8(11)6-10(7,14)5-4-9(12)13/h2-7,11,14H,1H3,(H,12,13)/b5-4+.
What are the key properties of (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid?
(E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-dihydroxy-6-methylcyclohexa-2,4-dien-1-yl)prop-2-enoic acid is sourced from PubChem (CID 70093156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).