3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid

C10H12O3 — CID 54225191

IUPAC3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid
SMILESCOC(=CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C10H12O3/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-3,6-7H,4-5H2,1H3,(H,11,12)
InChIKeyQFIXQSJZLQDRSW-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.88
Rot. Bonds3

About 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid

3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid (PubChem CID 54225191) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid
PubChem CID54225191
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid
SMILESCOC(=CC1=CCC=CC1)C(=O)O
InChIInChI=1S/C10H12O3/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-3,6-7H,4-5H2,1H3,(H,11,12)
InChIKeyQFIXQSJZLQDRSW-UHFFFAOYSA-N
XLogP1.88
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid?
The IUPAC name of 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid (CID 54225191) is 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid.
What is the SMILES notation for 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid?
The canonical SMILES for 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid is COC(=CC1=CCC=CC1)C(=O)O.
What is the InChIKey of 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid?
The InChIKey is QFIXQSJZLQDRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-13-9(10(11)12)7-8-5-3-2-4-6-8/h2-3,6-7H,4-5H2,1H3,(H,11,12).
What are the key properties of 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid?
3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid has a molecular weight of 180.20 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,4-dien-1-yl-2-methoxyprop-2-enoic acid is sourced from PubChem (CID 54225191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).