(2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one

C14H24O — CID 101171000

IUPAC(2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one
SMILESC=C[C@@]1(C)C(=O)[C@@H](C)CC[C@@H]1CCCC
InChIInChI=1S/C14H24O/c1-5-7-8-12-10-9-11(3)13(15)14(12,4)6-2/h6,11-12H,2,5,7-10H2,1,3-4H3/t11-,12-,14+/m0/s1
InChIKeyGZUIQDQGBZHNAC-SGMGOOAPSA-N
MW208.34 g/mol
LogP3.98
Rot. Bonds4

About (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one

(2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one (PubChem CID 101171000) has the molecular formula C14H24O and a molecular weight of 208.34 g/mol. Its IUPAC name is (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name(2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one
PubChem CID101171000
Molecular FormulaC14H24O
Molecular Weight208.34 g/mol
Exact Mass208.18
IUPAC Name(2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one
SMILESC=C[C@@]1(C)C(=O)[C@@H](C)CC[C@@H]1CCCC
InChIInChI=1S/C14H24O/c1-5-7-8-12-10-9-11(3)13(15)14(12,4)6-2/h6,11-12H,2,5,7-10H2,1,3-4H3/t11-,12-,14+/m0/s1
InChIKeyGZUIQDQGBZHNAC-SGMGOOAPSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cis-(2R,3S)-2-ethenyl-2-methyl-3-pentylcyclobutan-1-one
CID 134919205
2-ethenyl-2,6-dimethylcyclohexan-1-one
CID 12870171
2-butyl-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 12627284
1-ethenyl-2-hexylcyclopentan-1-ol
CID 118116896
(5S)-5-butyl-2-sulfanylideneimidazolidin-4-one
CID 131856782
trans-(2S,5R)-2-but-3-enyl-5-methylcyclopentan-1-one
CID 86338735
8-butyl-4-methyl-1-oxaspiro[4.5]decan-2-one
CID 139533961
2-butyl-1-methyl-1-nitrosocyclopropane
CID 88564371
2-hexyl-1-methyl-3-oxocyclopropane-1-carbaldehyde
CID 170689663
3-butyl-4-ethenylazetidin-2-one
CID 13000011
(5R)-5-butylimidazolidine-2,4-dione
CID 51416195
azane;2-butyl-1,1-dimethylcyclopentane
CID 174501444

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one?
The IUPAC name of (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one (CID 101171000) is (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one.
What is the SMILES notation for (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one?
The canonical SMILES for (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one is C=C[C@@]1(C)C(=O)[C@@H](C)CC[C@@H]1CCCC.
What is the InChIKey of (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one?
The InChIKey is GZUIQDQGBZHNAC-SGMGOOAPSA-N. The full InChI is InChI=1S/C14H24O/c1-5-7-8-12-10-9-11(3)13(15)14(12,4)6-2/h6,11-12H,2,5,7-10H2,1,3-4H3/t11-,12-,14+/m0/s1.
What are the key properties of (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one?
(2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one has a molecular weight of 208.34 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-butyl-2-ethenyl-2,6-dimethylcyclohexan-1-one is sourced from PubChem (CID 101171000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).