(3S)-2,3-dimethylnonadecan-4-one

C21H42O — CID 174010260

IUPAC(3S)-2,3-dimethylnonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C21H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)20(4)19(2)3/h19-20H,5-18H2,1-4H3/t20-/m0/s1
InChIKeyXYMOVGXTYYCZEC-FQEVSTJZSA-N
MW310.57 g/mol
LogP7.33
Rot. Bonds16

About (3S)-2,3-dimethylnonadecan-4-one

(3S)-2,3-dimethylnonadecan-4-one (PubChem CID 174010260) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is (3S)-2,3-dimethylnonadecan-4-one.

Molecular Properties

Compound Name(3S)-2,3-dimethylnonadecan-4-one
PubChem CID174010260
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name(3S)-2,3-dimethylnonadecan-4-one
SMILESCCCCCCCCCCCCCCCC(=O)[C@@H](C)C(C)C
InChIInChI=1S/C21H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)20(4)19(2)3/h19-20H,5-18H2,1-4H3/t20-/m0/s1
InChIKeyXYMOVGXTYYCZEC-FQEVSTJZSA-N
XLogP7.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 57.33
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-amino-3-methyldodecan-4-one
CID 116612115
25-methylnonatetracontane-24,26-dione
CID 173069947
2-methylhexadecan-3-one
CID 58030381
15-amino-16-methyltriacontane-14,17-dione
CID 175604628
2,3-dimethylheptan-4-one
CID 19867142
3-hydroxy-2,2,4-trimethyldecan-5-one
CID 102467022
2-hydroxyicosan-3-one
CID 57023276
2-chloroheptadecan-3-one
CID 88651520
2-ethyl-3-methyl-4-oxotetradecanal
CID 88679242
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
[(2R)-3-oxooctadecan-2-yl]azanium chloride
CID 158532608
sodium;hydride;2-hydroxytetradecan-3-one
CID 173221768

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3-dimethylnonadecan-4-one?
The IUPAC name of (3S)-2,3-dimethylnonadecan-4-one (CID 174010260) is (3S)-2,3-dimethylnonadecan-4-one.
What is the SMILES notation for (3S)-2,3-dimethylnonadecan-4-one?
The canonical SMILES for (3S)-2,3-dimethylnonadecan-4-one is CCCCCCCCCCCCCCCC(=O)[C@@H](C)C(C)C.
What is the InChIKey of (3S)-2,3-dimethylnonadecan-4-one?
The InChIKey is XYMOVGXTYYCZEC-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H42O/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21(22)20(4)19(2)3/h19-20H,5-18H2,1-4H3/t20-/m0/s1.
What are the key properties of (3S)-2,3-dimethylnonadecan-4-one?
(3S)-2,3-dimethylnonadecan-4-one has a molecular weight of 310.57 g/mol, XLogP of 7.33, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3-dimethylnonadecan-4-one is sourced from PubChem (CID 174010260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).