3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

C10H12O4 — CID 57082510

IUPAC3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCOC1=CC(C=CC(=O)O)CCC1=O
InChIInChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h3,5-7H,2,4H2,1H3,(H,12,13)
InChIKeyJRTQDBUNCXHUIY-UHFFFAOYSA-N
MW196.20 g/mol
LogP1.14
Rot. Bonds3

About 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid

3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (PubChem CID 57082510) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
PubChem CID57082510
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
SMILESCOC1=CC(C=CC(=O)O)CCC1=O
InChIInChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h3,5-7H,2,4H2,1H3,(H,12,13)
InChIKeyJRTQDBUNCXHUIY-UHFFFAOYSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-methoxy-4-oxocyclohex-2-en-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

CID 53980891
CID 53980891
3-(3,5-Dimethoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 91416203
4-(3-Hydroxyprop-1-enyl)-2,6-dimethoxycyclohex-2-en-1-one
CID 53803275
5-(2-Methylpropyl)-4-oxopyran-2-carboxylic acid
CID 59364504
3-(5-Methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid
CID 156963542

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The IUPAC name of 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid (CID 57082510) is 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The canonical SMILES for 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid is COC1=CC(C=CC(=O)O)CCC1=O.
What is the InChIKey of 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
The InChIKey is JRTQDBUNCXHUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h3,5-7H,2,4H2,1H3,(H,12,13).
What are the key properties of 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid?
3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid has a molecular weight of 196.20 g/mol, XLogP of 1.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxy-4-oxocyclohex-2-en-1-yl)prop-2-enoic acid is sourced from PubChem (CID 57082510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).