1-(3,5-dimethylcyclohexyl)prop-2-en-1-one

C11H18O — CID 103453666

IUPAC1-(3,5-dimethylcyclohexyl)prop-2-en-1-one
SMILESC=CC(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C11H18O/c1-4-11(12)10-6-8(2)5-9(3)7-10/h4,8-10H,1,5-7H2,2-3H3
InChIKeyDGRBFJBRGZRAQL-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.81
Rot. Bonds2

About 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one

1-(3,5-dimethylcyclohexyl)prop-2-en-1-one (PubChem CID 103453666) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohexyl)prop-2-en-1-one
PubChem CID103453666
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name1-(3,5-dimethylcyclohexyl)prop-2-en-1-one
SMILESC=CC(=O)C1CC(C)CC(C)C1
InChIInChI=1S/C11H18O/c1-4-11(12)10-6-8(2)5-9(3)7-10/h4,8-10H,1,5-7H2,2-3H3
InChIKeyDGRBFJBRGZRAQL-UHFFFAOYSA-N
XLogP2.81
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Cyclohexanone, 2-(2-propen-1-yl)-
CID 78944
1-(3,3-Dimethylcyclohexyl)-pent-4-en-1-one
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2-Cyclohexyl-1,6-heptadien-3-one
CID 15897831
p-Menth-1(7)-en-2-one
CID 557612
1-Cyclohexyl-2-propen-1-one
CID 75119
2-Allyl-6-methylcyclohexanone
CID 12619395
1-Cyclohexyl-2-methyl-prop-2-en-1-one
CID 549568
1-[4-(2,2-Dimethylpropyl)cyclohexyl]prop-2-en-1-one
CID 44435786
(2R,3S,6S)-3-ethenyl-6-propan-2-yl-2-prop-1-en-2-ylcyclohexan-1-one
CID 163067097
3,3,5-Trimethyl-5-vinylcyclohexanone
CID 558033
3-(3-Butenyl)cyclohexanone
CID 566226
6-Isopropyl-3-methyl-2-methylenecyclohexanone
CID 2750473

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one?
The IUPAC name of 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one (CID 103453666) is 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one?
The canonical SMILES for 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one is C=CC(=O)C1CC(C)CC(C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one?
The InChIKey is DGRBFJBRGZRAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-4-11(12)10-6-8(2)5-9(3)7-10/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one?
1-(3,5-dimethylcyclohexyl)prop-2-en-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 103453666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).