5-(2,6-dimethylcyclohexyl)hex-1-en-3-one

C14H24O — CID 143986956

IUPAC5-(2,6-dimethylcyclohexyl)hex-1-en-3-one
SMILESC=CC(=O)CC(C)C1C(C)CCCC1C
InChIInChI=1S/C14H24O/c1-5-13(15)9-12(4)14-10(2)7-6-8-11(14)3/h5,10-12,14H,1,6-9H2,2-4H3
InChIKeyJSRRYBIUVDBYJI-UHFFFAOYSA-N
MW208.34 g/mol
LogP3.84
Rot. Bonds4

About 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one

5-(2,6-dimethylcyclohexyl)hex-1-en-3-one (PubChem CID 143986956) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one.

Molecular Properties

Compound Name5-(2,6-dimethylcyclohexyl)hex-1-en-3-one
PubChem CID143986956
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name5-(2,6-dimethylcyclohexyl)hex-1-en-3-one
SMILESC=CC(=O)CC(C)C1C(C)CCCC1C
InChIInChI=1S/C14H24O/c1-5-13(15)9-12(4)14-10(2)7-6-8-11(14)3/h5,10-12,14H,1,6-9H2,2-4H3
InChIKeyJSRRYBIUVDBYJI-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.34
LogP ≤ 53.84
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

2-butan-2-yl-1,3-dimethylcyclohexane
CID 123219049
5-aminohex-1-en-3-one
CID 116555878
5-hydroxy-6-methylhept-1-en-3-one
CID 10606842
(2,6-dimethylcyclohexyl) prop-2-enoate
CID 67392274
5,6,6-trimethylhept-1-en-3-one
CID 114982432
2-butan-2-yl-1,3-dimethylcyclopentane
CID 90760041
2-(1-bromoethyl)-1,3-dimethylcyclohexane
CID 66469655
3-[(2-methylcyclopentyl)amino]-N-propan-2-ylbutanamide
CID 115689605
bis[2-chloro-1-(2,6-dimethylcyclohexyl)ethyl] carbonate
CID 90091726
1-ethyl-3-methyl-2-propan-2-ylcyclohexane
CID 20695087
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one?
The IUPAC name of 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one (CID 143986956) is 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one.
What is the SMILES notation for 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one?
The canonical SMILES for 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one is C=CC(=O)CC(C)C1C(C)CCCC1C.
What is the InChIKey of 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one?
The InChIKey is JSRRYBIUVDBYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O/c1-5-13(15)9-12(4)14-10(2)7-6-8-11(14)3/h5,10-12,14H,1,6-9H2,2-4H3.
What are the key properties of 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one?
5-(2,6-dimethylcyclohexyl)hex-1-en-3-one has a molecular weight of 208.34 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylcyclohexyl)hex-1-en-3-one is sourced from PubChem (CID 143986956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).