2-methylhexadecan-3-one

C17H34O — CID 58030381

IUPAC2-methylhexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C17H34O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16(2)3/h16H,4-15H2,1-3H3
InChIKeyLUAIPJGSGDNTMM-UHFFFAOYSA-N
MW254.46 g/mol
LogP5.91
Rot. Bonds13

About 2-methylhexadecan-3-one

2-methylhexadecan-3-one (PubChem CID 58030381) has the molecular formula C17H34O and a molecular weight of 254.46 g/mol. Its IUPAC name is 2-methylhexadecan-3-one.

Molecular Properties

Compound Name2-methylhexadecan-3-one
PubChem CID58030381
Molecular FormulaC17H34O
Molecular Weight254.46 g/mol
Exact Mass254.26
IUPAC Name2-methylhexadecan-3-one
SMILESCCCCCCCCCCCCCC(=O)C(C)C
InChIInChI=1S/C17H34O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16(2)3/h16H,4-15H2,1-3H3
InChIKeyLUAIPJGSGDNTMM-UHFFFAOYSA-N
XLogP5.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 55.91
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-methylheptan-3-one;hydrate
CID 176897102
25-methylnonatetracontane-24,26-dione
CID 173069947
N-hexyl-7-methyl-6-oxooctanamide
CID 145408132
2-hydroxyicosan-3-one
CID 57023276
2-methyldodecane-3,5-dione
CID 62875134
12-methyltridecane-3,4,11-trione
CID 22953560
2-chloroheptadecan-3-one
CID 88651520
(3S)-2,3-dimethylnonadecan-4-one
CID 174010260
2,19-dimethylhenicosane-3,18-dione
CID 138498522
9-methyl-8-oxodecanamide
CID 168891746
14-methylpentadecane-2,13-dione
CID 88544438
2-methyldecane-3,5-dione
CID 62875136

Frequently Asked Questions

What is the IUPAC name of 2-methylhexadecan-3-one?
The IUPAC name of 2-methylhexadecan-3-one (CID 58030381) is 2-methylhexadecan-3-one.
What is the SMILES notation for 2-methylhexadecan-3-one?
The canonical SMILES for 2-methylhexadecan-3-one is CCCCCCCCCCCCCC(=O)C(C)C.
What is the InChIKey of 2-methylhexadecan-3-one?
The InChIKey is LUAIPJGSGDNTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O/c1-4-5-6-7-8-9-10-11-12-13-14-15-17(18)16(2)3/h16H,4-15H2,1-3H3.
What are the key properties of 2-methylhexadecan-3-one?
2-methylhexadecan-3-one has a molecular weight of 254.46 g/mol, XLogP of 5.91, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexadecan-3-one is sourced from PubChem (CID 58030381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).