(3S)-3-ethyl-3-methylnonan-2-one

C12H24O — CID 177059310

IUPAC(3S)-3-ethyl-3-methylnonan-2-one
SMILESCCCCCC[C@](C)(CC)C(C)=O
InChIInChI=1S/C12H24O/c1-5-7-8-9-10-12(4,6-2)11(3)13/h5-10H2,1-4H3/t12-/m0/s1
InChIKeyVARRKXRIQCIRNT-LBPRGKRZSA-N
MW184.32 g/mol
LogP3.96
Rot. Bonds7

About (3S)-3-ethyl-3-methylnonan-2-one

(3S)-3-ethyl-3-methylnonan-2-one (PubChem CID 177059310) has the molecular formula C12H24O and a molecular weight of 184.32 g/mol. Its IUPAC name is (3S)-3-ethyl-3-methylnonan-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-3-methylnonan-2-one
PubChem CID177059310
Molecular FormulaC12H24O
Molecular Weight184.32 g/mol
Exact Mass184.18
IUPAC Name(3S)-3-ethyl-3-methylnonan-2-one
SMILESCCCCCC[C@](C)(CC)C(C)=O
InChIInChI=1S/C12H24O/c1-5-7-8-9-10-12(4,6-2)11(3)13/h5-10H2,1-4H3/t12-/m0/s1
InChIKeyVARRKXRIQCIRNT-LBPRGKRZSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.32
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-hydroxy-2-methylpentadecanamide
CID 138558679
2-decyl-2-methyltetradecanoic acid
CID 611890
2-decyl-2-methylicosanoic acid
CID 174997379
2-hexyl-2-methyldecanoic acid
CID 86051716
bis(2-ethyl-2-methylheptanoate);manganese(2+)
CID 138394983
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2-hexyl-2-methylpentadecanoate
CID 57350898
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
heptadecyl 2-ethyl-2-methyldodecanoate
CID 175595439
2,2-dimethyloctanoate;bis(2-ethyl-2-methylheptanoate);samarium(3+)
CID 102059876
2-hexyl-N-hydroxy-2-methyloctanamide
CID 170033401
azanium;2-butyl-2-methylhexadecanoic acid;chloride
CID 161127184

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-3-methylnonan-2-one?
The IUPAC name of (3S)-3-ethyl-3-methylnonan-2-one (CID 177059310) is (3S)-3-ethyl-3-methylnonan-2-one.
What is the SMILES notation for (3S)-3-ethyl-3-methylnonan-2-one?
The canonical SMILES for (3S)-3-ethyl-3-methylnonan-2-one is CCCCCC[C@](C)(CC)C(C)=O.
What is the InChIKey of (3S)-3-ethyl-3-methylnonan-2-one?
The InChIKey is VARRKXRIQCIRNT-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H24O/c1-5-7-8-9-10-12(4,6-2)11(3)13/h5-10H2,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-3-ethyl-3-methylnonan-2-one?
(3S)-3-ethyl-3-methylnonan-2-one has a molecular weight of 184.32 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-3-methylnonan-2-one is sourced from PubChem (CID 177059310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).