1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone

C14H22O — CID 71442724

IUPAC1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1CC(C)C(C)=CC1C=C(C)C
InChIInChI=1S/C14H22O/c1-9(2)6-13-7-10(3)11(4)8-14(13)12(5)15/h6-7,11,13-14H,8H2,1-5H3
InChIKeyKTPIONRAPVDHAX-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.76
Rot. Bonds2

About 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone

1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone (PubChem CID 71442724) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone
PubChem CID71442724
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone
SMILESCC(=O)C1CC(C)C(C)=CC1C=C(C)C
InChIInChI=1S/C14H22O/c1-9(2)6-13-7-10(3)11(4)8-14(13)12(5)15/h6-7,11,13-14H,8H2,1-5H3
InChIKeyKTPIONRAPVDHAX-UHFFFAOYSA-N
XLogP3.76
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone 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-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone (CID 71442724) is 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone is CC(=O)C1CC(C)C(C)=CC1C=C(C)C.
What is the InChIKey of 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone?
The InChIKey is KTPIONRAPVDHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O/c1-9(2)6-13-7-10(3)11(4)8-14(13)12(5)15/h6-7,11,13-14H,8H2,1-5H3.
What are the key properties of 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone?
1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone has a molecular weight of 206.33 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 71442724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).