1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone

C17H30O2 — CID 20638617

IUPAC1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCOC(C)(C)CCCC1=CC[C@@](C)(C(C)=O)C(C)C1
InChIInChI=1S/C17H30O2/c1-13-12-15(8-7-10-16(3,4)19-6)9-11-17(13,5)14(2)18/h9,13H,7-8,10-12H2,1-6H3/t13?,17-/m1/s1
InChIKeyFKLRHIWKLDJKRN-LRHAYUFXSA-N
MW266.42 g/mol
LogP4.53
Rot. Bonds6

About 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone

1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone (PubChem CID 20638617) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone
PubChem CID20638617
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone
SMILESCOC(C)(C)CCCC1=CC[C@@](C)(C(C)=O)C(C)C1
InChIInChI=1S/C17H30O2/c1-13-12-15(8-7-10-16(3,4)19-6)9-11-17(13,5)14(2)18/h9,13H,7-8,10-12H2,1-6H3/t13?,17-/m1/s1
InChIKeyFKLRHIWKLDJKRN-LRHAYUFXSA-N
XLogP4.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone with MolForge

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Related Compounds

1-[1,6-Dimethyl-4-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl]ethanone
CID 93686
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
Ethanone, 1-(1,6-dimethyl-3-(4-methyl-3-penten-1-yl)-3-cyclohexen-1-yl)-
CID 108241
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
Sollasin E
CID 9970696
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46887713
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate
CID 86058089
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl tetradecanoate
CID 145950122
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone (CID 20638617) is 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone is COC(C)(C)CCCC1=CC[C@@](C)(C(C)=O)C(C)C1.
What is the InChIKey of 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
The InChIKey is FKLRHIWKLDJKRN-LRHAYUFXSA-N. The full InChI is InChI=1S/C17H30O2/c1-13-12-15(8-7-10-16(3,4)19-6)9-11-17(13,5)14(2)18/h9,13H,7-8,10-12H2,1-6H3/t13?,17-/m1/s1.
What are the key properties of 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone?
1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone has a molecular weight of 266.42 g/mol, XLogP of 4.53, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-4-(4-methoxy-4-methylpentyl)-1,6-dimethylcyclohex-3-en-1-yl]ethanone is sourced from PubChem (CID 20638617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).