(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one

C11H18O — CID 91162357

IUPAC(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1C(=O)CCC[C@@H]1CC
InChIInChI=1S/C11H18O/c1-3-6-10-9(4-2)7-5-8-11(10)12/h3,9-10H,1,4-8H2,2H3/t9-,10?/m0/s1
InChIKeyLJGAZTTUSGPSNS-RGURZIINSA-N
MW166.26 g/mol
LogP2.96
Rot. Bonds3

About (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one

(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one (PubChem CID 91162357) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
PubChem CID91162357
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
SMILESC=CCC1C(=O)CCC[C@@H]1CC
InChIInChI=1S/C11H18O/c1-3-6-10-9(4-2)7-5-8-11(10)12/h3,9-10H,1,4-8H2,2H3/t9-,10?/m0/s1
InChIKeyLJGAZTTUSGPSNS-RGURZIINSA-N
XLogP2.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.96
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-(2S,3S)-2-benzyl-3-ethylcyclohexan-1-one
CID 10443310
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
trans-(2S,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 134987535
cis-(2R,3S)-2-pentyl-3-prop-2-enylcyclopentan-1-one
CID 101144207
3-(aminomethyl)-2-[(E)-pent-2-enyl]cyclopentan-1-one
CID 139527322
trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
CID 131850892
cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
CID 71422025
2-but-1-enylcyclopentan-1-one
CID 141217424
3-(bromomethyl)-2-butylcyclohexan-1-one
CID 10911853
(5R,6S)-6-ethenyl-5-ethylpiperidin-2-one
CID 131124388
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one (CID 91162357) is (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one is C=CCC1C(=O)CCC[C@@H]1CC.
What is the InChIKey of (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one?
The InChIKey is LJGAZTTUSGPSNS-RGURZIINSA-N. The full InChI is InChI=1S/C11H18O/c1-3-6-10-9(4-2)7-5-8-11(10)12/h3,9-10H,1,4-8H2,2H3/t9-,10?/m0/s1.
What are the key properties of (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one?
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one has a molecular weight of 166.26 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 91162357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).