2,16-dimethylheptadecan-6-one

C19H38O — CID 158111781

IUPAC2,16-dimethylheptadecan-6-one
SMILESCC(C)CCCCCCCCCC(=O)CCCC(C)C
InChIInChI=1S/C19H38O/c1-17(2)13-10-8-6-5-7-9-11-15-19(20)16-12-14-18(3)4/h17-18H,5-16H2,1-4H3
InChIKeyDZFKGXOMJZIYTH-UHFFFAOYSA-N
MW282.51 g/mol
LogP6.55
Rot. Bonds14

About 2,16-dimethylheptadecan-6-one

2,16-dimethylheptadecan-6-one (PubChem CID 158111781) has the molecular formula C19H38O and a molecular weight of 282.51 g/mol. Its IUPAC name is 2,16-dimethylheptadecan-6-one.

Molecular Properties

Compound Name2,16-dimethylheptadecan-6-one
PubChem CID158111781
Molecular FormulaC19H38O
Molecular Weight282.51 g/mol
Exact Mass282.29
IUPAC Name2,16-dimethylheptadecan-6-one
SMILESCC(C)CCCCCCCCCC(=O)CCCC(C)C
InChIInChI=1S/C19H38O/c1-17(2)13-10-8-6-5-7-9-11-15-19(20)16-12-14-18(3)4/h17-18H,5-16H2,1-4H3
InChIKeyDZFKGXOMJZIYTH-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.51
LogP ≤ 56.55
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

35-methylhexatriacontan-18-one
CID 154265958
14-methylpentadecane-2,8-dione
CID 159096890
2-methylundecan-6-one
CID 86122551
11-methyldodecanethioic S-acid
CID 172636050
1-hydroxy-8-methylnonan-4-one
CID 87402189
13-methyl-3-oxotetradecanoic acid
CID 171037403
14-methyl-1-(3-methylbutoxy)pentadecane-4,8-dione
CID 163560833
18-methylnonadecan-2-one
CID 90921447
16-methylheptadecanoic acid
CID 87200881
8-methylnonan-2-one
CID 528744
8-methyl-1-(methylamino)nonan-4-one
CID 116555639
2-methyltetradecan-5-one
CID 19931308

Frequently Asked Questions

What is the IUPAC name of 2,16-dimethylheptadecan-6-one?
The IUPAC name of 2,16-dimethylheptadecan-6-one (CID 158111781) is 2,16-dimethylheptadecan-6-one.
What is the SMILES notation for 2,16-dimethylheptadecan-6-one?
The canonical SMILES for 2,16-dimethylheptadecan-6-one is CC(C)CCCCCCCCCC(=O)CCCC(C)C.
What is the InChIKey of 2,16-dimethylheptadecan-6-one?
The InChIKey is DZFKGXOMJZIYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O/c1-17(2)13-10-8-6-5-7-9-11-15-19(20)16-12-14-18(3)4/h17-18H,5-16H2,1-4H3.
What are the key properties of 2,16-dimethylheptadecan-6-one?
2,16-dimethylheptadecan-6-one has a molecular weight of 282.51 g/mol, XLogP of 6.55, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,16-dimethylheptadecan-6-one is sourced from PubChem (CID 158111781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).