methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate

C10H10O3 — CID 141104041

IUPACmethyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1C=CC=CC1=O
InChIInChI=1S/C10H10O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-8H,1H3
InChIKeyPWZSDOKEFQYELD-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.03
Rot. Bonds2

About methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate

methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate (PubChem CID 141104041) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
PubChem CID141104041
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Namemethyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate
SMILESCOC(=O)C=CC1C=CC=CC1=O
InChIInChI=1S/C10H10O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-8H,1H3
InChIKeyPWZSDOKEFQYELD-UHFFFAOYSA-N
XLogP1.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate 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

methyl 3-[6-(oxomethylidene)cyclohexa-2,4-dien-1-yl]prop-2-enoate
CID 141035179
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
methyl (E)-3-[(3S,4R)-3,4-dihydroxycyclopentyl]prop-2-enoate
CID 52916605
methyl 3-(3-oxocyclopentyl)prop-2-enoate
CID 85320730
methyl (Z)-3-(3-oxocyclopentyl)prop-2-enoate
CID 131243033
CID 160615105
CID 160615105
methyl 3-(3,4-dioxocyclohexyl)prop-2-enoate
CID 123173978
methyl 3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 131865158
methyl (E)-3-cyclobutylprop-2-enoate
CID 79872692
methyl 3-[4-hydroxy-3-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54338609
methyl (E)-3-[(2R,3S)-2-benzoyl-3-methylcyclopropyl]prop-2-enoate
CID 46220993
methyl (E)-3-[(1S,6S,7R,8R)-3,8-dimethyl-2-oxo-3-azabicyclo[4.2.0]oct-4-en-7-yl]prop-2-enoate
CID 10561730

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate?
The IUPAC name of methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate (CID 141104041) is methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate.
What is the SMILES notation for methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate?
The canonical SMILES for methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate is COC(=O)C=CC1C=CC=CC1=O.
What is the InChIKey of methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate?
The InChIKey is PWZSDOKEFQYELD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-13-10(12)7-6-8-4-2-3-5-9(8)11/h2-8H,1H3.
What are the key properties of methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate?
methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate has a molecular weight of 178.19 g/mol, XLogP of 1.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-oxocyclohexa-2,4-dien-1-yl)prop-2-enoate is sourced from PubChem (CID 141104041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).