trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one

C11H18O2 — CID 131850892

IUPACtrans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
SMILESCCC(=O)[C@H]1C(=O)CCC[C@@H]1CC
InChIInChI=1S/C11H18O2/c1-3-8-6-5-7-10(13)11(8)9(12)4-2/h8,11H,3-7H2,1-2H3/t8-,11-/m0/s1
InChIKeyNRKCLICYDWHOGA-KWQFWETISA-N
MW182.26 g/mol
LogP2.36
Rot. Bonds3

About trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one

trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one (PubChem CID 131850892) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
PubChem CID131850892
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Nametrans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one
SMILESCCC(=O)[C@H]1C(=O)CCC[C@@H]1CC
InChIInChI=1S/C11H18O2/c1-3-8-6-5-7-10(13)11(8)9(12)4-2/h8,11H,3-7H2,1-2H3/t8-,11-/m0/s1
InChIKeyNRKCLICYDWHOGA-KWQFWETISA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
CID 71422025
2-(2-ethylcyclohexyl)cycloheptan-1-one
CID 63861686
(3S)-3-ethyl-2-prop-2-enylcyclohexan-1-one
CID 91162357
2-ethylcyclohexan-1-one;formic acid
CID 137364111
carbonic acid;1,2-diethylcyclohexane
CID 70579518
2-(2-methylidenebutyl)cyclopentan-1-one
CID 66046925
2-ethylcyclodecane-1,6-dione
CID 141347956
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
1-amino-N-(2-ethylcyclohexyl)cyclopropane-1-carboxamide
CID 65464011
2-tridecanoylcyclopentan-1-one
CID 59066894
cis-(2S,3R)-2-benzoyl-3-phenacylcyclohexan-1-one
CID 131848783
(4aR,4bS,8aR,8bR,9R,12aS,12bR)-9-ethyl-12a-hydroxy-3,4,4a,4b,6,7,8,8a,8b,9,10,11,12,12b-tetradecahydro-2H-triphenylene-1,5-dione
CID 139060461

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one?
The IUPAC name of trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one (CID 131850892) is trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one.
What is the SMILES notation for trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one?
The canonical SMILES for trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one is CCC(=O)[C@H]1C(=O)CCC[C@@H]1CC.
What is the InChIKey of trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one?
The InChIKey is NRKCLICYDWHOGA-KWQFWETISA-N. The full InChI is InChI=1S/C11H18O2/c1-3-8-6-5-7-10(13)11(8)9(12)4-2/h8,11H,3-7H2,1-2H3/t8-,11-/m0/s1.
What are the key properties of trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one?
trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one has a molecular weight of 182.26 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-3-ethyl-2-propanoylcyclohexan-1-one is sourced from PubChem (CID 131850892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).