3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one

C19H28O2 — CID 74052518

IUPAC3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one
SMILESC=CC1(C)CCC(C(=O)C=CC2OC2(C)C)CC1C(=C)C
InChIInChI=1S/C19H28O2/c1-7-19(6)11-10-14(12-15(19)13(2)3)16(20)8-9-17-18(4,5)21-17/h7-9,14-15,17H,1-2,10-12H2,3-6H3
InChIKeyDJIODRKWAVFRKY-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.47
Rot. Bonds5

About 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one

3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one (PubChem CID 74052518) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one
PubChem CID74052518
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Name3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one
SMILESC=CC1(C)CCC(C(=O)C=CC2OC2(C)C)CC1C(=C)C
InChIInChI=1S/C19H28O2/c1-7-19(6)11-10-14(12-15(19)13(2)3)16(20)8-9-17-18(4,5)21-17/h7-9,14-15,17H,1-2,10-12H2,3-6H3
InChIKeyDJIODRKWAVFRKY-UHFFFAOYSA-N
XLogP4.47
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one 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

(1R,2S,4R)-1-ethenyl-1-methyl-2,4-bis(prop-1-en-2-yl)cyclohexane
CID 641756
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299
2-[(1R,2S,5R)-2-ethenyl-2-methyl-5-prop-1-en-2-ylcyclohexyl]prop-2-enal
CID 15143900
1-ethenyl-1-methyl-4-(6-methylhepta-1,5-dien-2-yl)-2-prop-1-en-2-ylcyclohexane
CID 163061333
(1S,2S,4R)-1-ethenyl-4-[3-(2-methoxyethoxy)prop-1-en-2-yl]-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 44571138
[(3S)-6-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-hydroxy-2-methylhepta-4,6-dien-3-yl] acetate
CID 163059972
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylhepta-3,6-dien-2-ol
CID 75220676
methyl (2Z,4E)-2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-6-hydroxy-6-methylhepta-2,4-dienoate
CID 162927648
bis[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl] benzene-1,2-dicarboxylate
CID 118707515
N-[2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl]cyclohexanamine
CID 44570709
1-ethenyl-4-(6-methoxy-6-methylhepta-2,4-dien-2-yl)-1-methyl-2-prop-1-en-2-ylcyclohexane
CID 73189550
(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)methyl 2-methylpropanoate
CID 3019880

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one?
The IUPAC name of 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one (CID 74052518) is 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one is C=CC1(C)CCC(C(=O)C=CC2OC2(C)C)CC1C(=C)C.
What is the InChIKey of 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one?
The InChIKey is DJIODRKWAVFRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2/c1-7-19(6)11-10-14(12-15(19)13(2)3)16(20)8-9-17-18(4,5)21-17/h7-9,14-15,17H,1-2,10-12H2,3-6H3.
What are the key properties of 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one?
3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one has a molecular weight of 288.43 g/mol, XLogP of 4.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyloxiran-2-yl)-1-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 74052518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).