(4S)-4-ethyl-2,9-dimethyldecan-3-one

C14H28O — CID 164954852

IUPAC(4S)-4-ethyl-2,9-dimethyldecan-3-one
SMILESCC[C@@H](CCCCC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H28O/c1-6-13(14(15)12(4)5)10-8-7-9-11(2)3/h11-13H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyBAQIVPPDGMJYBM-ZDUSSCGKSA-N
MW212.38 g/mol
LogP4.45
Rot. Bonds8

About (4S)-4-ethyl-2,9-dimethyldecan-3-one

(4S)-4-ethyl-2,9-dimethyldecan-3-one (PubChem CID 164954852) has the molecular formula C14H28O and a molecular weight of 212.38 g/mol. Its IUPAC name is (4S)-4-ethyl-2,9-dimethyldecan-3-one.

Molecular Properties

Compound Name(4S)-4-ethyl-2,9-dimethyldecan-3-one
PubChem CID164954852
Molecular FormulaC14H28O
Molecular Weight212.38 g/mol
Exact Mass212.21
IUPAC Name(4S)-4-ethyl-2,9-dimethyldecan-3-one
SMILESCC[C@@H](CCCCC(C)C)C(=O)C(C)C
InChIInChI=1S/C14H28O/c1-6-13(14(15)12(4)5)10-8-7-9-11(2)3/h11-13H,6-10H2,1-5H3/t13-/m0/s1
InChIKeyBAQIVPPDGMJYBM-ZDUSSCGKSA-N
XLogP4.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.38
LogP ≤ 54.45
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

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CID 141074737
4-butyl-2-methyloctan-3-one
CID 171426152
4-butyl-2-methyldecan-3-one
CID 130218662
(4R)-2-methyl-4-(2-methylpropyl)decan-3-one
CID 158016605
3,5-diethylnonan-4-one
CID 115785527
2,7-bis(11-methyldodecyl)octanedioic acid
CID 175152191
(4R)-2,13-dimethyl-4-(2-methylpropyl)tetradecane-3,10-dione
CID 157106959
2-(2-ethylbutyl)-12-methyltridecanoic acid
CID 141197707
2-butyl-18-methylnonadecanoic acid
CID 22376972
1,1-diethoxy-3-ethylheptan-2-one
CID 165358267
3-ethyl-2,7-dimethyloct-1-ene
CID 123570593
bis(4-methylpentyl) 2-ethylnonadecanedioate
CID 87117275

Frequently Asked Questions

What is the IUPAC name of (4S)-4-ethyl-2,9-dimethyldecan-3-one?
The IUPAC name of (4S)-4-ethyl-2,9-dimethyldecan-3-one (CID 164954852) is (4S)-4-ethyl-2,9-dimethyldecan-3-one.
What is the SMILES notation for (4S)-4-ethyl-2,9-dimethyldecan-3-one?
The canonical SMILES for (4S)-4-ethyl-2,9-dimethyldecan-3-one is CC[C@@H](CCCCC(C)C)C(=O)C(C)C.
What is the InChIKey of (4S)-4-ethyl-2,9-dimethyldecan-3-one?
The InChIKey is BAQIVPPDGMJYBM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H28O/c1-6-13(14(15)12(4)5)10-8-7-9-11(2)3/h11-13H,6-10H2,1-5H3/t13-/m0/s1.
What are the key properties of (4S)-4-ethyl-2,9-dimethyldecan-3-one?
(4S)-4-ethyl-2,9-dimethyldecan-3-one has a molecular weight of 212.38 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-ethyl-2,9-dimethyldecan-3-one is sourced from PubChem (CID 164954852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).