[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate

C14H18O3 — CID 151863807

IUPAC[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C=CC=CC1CC(C)=O
InChIInChI=1S/C14H18O3/c1-10(2)13(16)17-14(4)8-6-5-7-12(14)9-11(3)15/h5-8,12H,1,9H2,2-4H3
InChIKeySLGGXKGJVBPUHM-UHFFFAOYSA-N
MW234.29 g/mol
LogP2.59
Rot. Bonds4

About [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate

[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate (PubChem CID 151863807) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
PubChem CID151863807
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)C=CC=CC1CC(C)=O
InChIInChI=1S/C14H18O3/c1-10(2)13(16)17-14(4)8-6-5-7-12(14)9-11(3)15/h5-8,12H,1,9H2,2-4H3
InChIKeySLGGXKGJVBPUHM-UHFFFAOYSA-N
XLogP2.59
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-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

Frequently Asked Questions

What is the IUPAC name of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate (CID 151863807) is [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)C=CC=CC1CC(C)=O.
What is the InChIKey of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
The InChIKey is SLGGXKGJVBPUHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-10(2)13(16)17-14(4)8-6-5-7-12(14)9-11(3)15/h5-8,12H,1,9H2,2-4H3.
What are the key properties of [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate?
[1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate has a molecular weight of 234.29 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-6-(2-oxopropyl)cyclohexa-2,4-dien-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 151863807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).