1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene

C22H38O2 — CID 162278564

IUPAC1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene
SMILESCC(=O)C1=CC(C)(C)CCC1.COC(C)(C)C1=CC(C)(C)CCC1
InChIInChI=1S/C12H22O.C10H16O/c1-11(2)8-6-7-10(9-11)12(3,4)13-5;1-8(11)9-5-4-6-10(2,3)7-9/h9H,6-8H2,1-5H3;7H,4-6H2,1-3H3
InChIKeyPWOPPYMNOAXUGL-UHFFFAOYSA-N
MW334.54 g/mol
LogP6.26
Rot. Bonds3

About 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene

1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene (PubChem CID 162278564) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene.

Molecular Properties

Compound Name1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene
PubChem CID162278564
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene
SMILESCC(=O)C1=CC(C)(C)CCC1.COC(C)(C)C1=CC(C)(C)CCC1
InChIInChI=1S/C12H22O.C10H16O/c1-11(2)8-6-7-10(9-11)12(3,4)13-5;1-8(11)9-5-4-6-10(2,3)7-9/h9H,6-8H2,1-5H3;7H,4-6H2,1-3H3
InChIKeyPWOPPYMNOAXUGL-UHFFFAOYSA-N
XLogP6.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (1Z,5E)-4,4,8-trimethyl-7-oxocycloundeca-1,5-diene-1-carboxylate
CID 137656015
14-Methoxytricyclo[10.3.1.01,14]hexadec-12-en-16-one
CID 11277022
4-Butyl-4-methoxy-2-methylcyclohex-2-en-1-one
CID 134922463
2-(Cyclohexen-1-yl)-4-methoxy-4-methylcyclopent-2-en-1-one
CID 139248711
Spiro[5.5]undec-1-ene-2-carboxylic acid methyl ester
CID 15701410
Methyl 2-(3,5-ditert-butyl-4-oxocyclohex-2-en-1-yl)cyclohexene-1-carboxylate
CID 56988547
Spiro[5.5]undec-2-ene-2-carboxylic acid methyl ester
CID 57771477
2-(6-Hydroxy-5,5-dimethylhexyl)-6-[2-[5-(5-methoxy-5-methylhexyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 68079835
2-(5-Hydroxy-4,4-dimethylpentyl)-6-[3-[5-(4-methoxy-4-methylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione
CID 68079922
2-(6-Hydroxy-5,5-dimethylhexyl)-6-[3-[5-(5-methoxy-5-methylhexyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]propyl]cyclohexa-2,5-diene-1,4-dione
CID 68079949
2-(5-Hydroxy-4,4-dimethylpentyl)-6-[2-[5-(4-methoxy-4-methylpentyl)-3,6-dioxocyclohexa-1,4-dien-1-yl]ethyl]cyclohexa-2,5-diene-1,4-dione
CID 68080016
7-Methoxy-5,5-dimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-one
CID 69432009

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene?
The IUPAC name of 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene (CID 162278564) is 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene.
What is the SMILES notation for 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene?
The canonical SMILES for 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene is CC(=O)C1=CC(C)(C)CCC1.COC(C)(C)C1=CC(C)(C)CCC1.
What is the InChIKey of 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene?
The InChIKey is PWOPPYMNOAXUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O.C10H16O/c1-11(2)8-6-7-10(9-11)12(3,4)13-5;1-8(11)9-5-4-6-10(2,3)7-9/h9H,6-8H2,1-5H3;7H,4-6H2,1-3H3.
What are the key properties of 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene?
1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene has a molecular weight of 334.54 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylcyclohexen-1-yl)ethanone;1-(2-methoxypropan-2-yl)-3,3-dimethylcyclohexene is sourced from PubChem (CID 162278564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).