[2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate

C15H22O3 — CID 14830634

IUPAC[2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)/C=C/C1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C15H22O3/c1-10(16)6-7-13-11(2)14(18-12(3)17)8-9-15(13,4)5/h6-7,14H,8-9H2,1-5H3/b7-6+
InChIKeyCMSYAQMBQAWCLD-VOTSOKGWSA-N
MW250.34 g/mol
LogP3.20
Rot. Bonds3

About [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate

[2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate (PubChem CID 14830634) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate
PubChem CID14830634
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name[2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate
SMILESCC(=O)/C=C/C1=C(C)C(OC(C)=O)CCC1(C)C
InChIInChI=1S/C15H22O3/c1-10(16)6-7-13-11(2)14(18-12(3)17)8-9-15(13,4)5/h6-7,14H,8-9H2,1-5H3/b7-6+
InChIKeyCMSYAQMBQAWCLD-VOTSOKGWSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate 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 [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate (CID 14830634) is [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate is CC(=O)/C=C/C1=C(C)C(OC(C)=O)CCC1(C)C.
What is the InChIKey of [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate?
The InChIKey is CMSYAQMBQAWCLD-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H22O3/c1-10(16)6-7-13-11(2)14(18-12(3)17)8-9-15(13,4)5/h6-7,14H,8-9H2,1-5H3/b7-6+.
What are the key properties of [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate?
[2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate has a molecular weight of 250.34 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 14830634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).