18-methylnonadecan-2-one

C20H40O — CID 90921447

IUPAC18-methylnonadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C20H40O/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(3)21/h19H,4-18H2,1-3H3
InChIKeyLFRGBJBOWXXUPT-UHFFFAOYSA-N
MW296.54 g/mol
LogP7.08
Rot. Bonds16

About 18-methylnonadecan-2-one

18-methylnonadecan-2-one (PubChem CID 90921447) has the molecular formula C20H40O and a molecular weight of 296.54 g/mol. Its IUPAC name is 18-methylnonadecan-2-one.

Molecular Properties

Compound Name18-methylnonadecan-2-one
PubChem CID90921447
Molecular FormulaC20H40O
Molecular Weight296.54 g/mol
Exact Mass296.31
IUPAC Name18-methylnonadecan-2-one
SMILESCC(=O)CCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C20H40O/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(3)21/h19H,4-18H2,1-3H3
InChIKeyLFRGBJBOWXXUPT-UHFFFAOYSA-N
XLogP7.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.54
LogP ≤ 57.08
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

8-methylnonan-2-one
CID 528744
14-methylpentadecane-2,8-dione
CID 159096890
ethane;10-(8-methylnonylamino)decan-2-one;molecular hydrogen
CID 169159535
8,10-dimethylundecan-2-one
CID 90238828
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
2,16-dimethylheptadecan-6-one
CID 158111781
16-methylheptadecanoic acid
CID 87200881
18,18-dihydroxyoctadecan-2-one
CID 123837048
3,12-dimethyltridec-2-enoic acid
CID 54254777
8-methylnonanoic acid;zinc
CID 175431403
azane;16-methylheptadecanoic acid
CID 161380406

Frequently Asked Questions

What is the IUPAC name of 18-methylnonadecan-2-one?
The IUPAC name of 18-methylnonadecan-2-one (CID 90921447) is 18-methylnonadecan-2-one.
What is the SMILES notation for 18-methylnonadecan-2-one?
The canonical SMILES for 18-methylnonadecan-2-one is CC(=O)CCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 18-methylnonadecan-2-one?
The InChIKey is LFRGBJBOWXXUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20(3)21/h19H,4-18H2,1-3H3.
What are the key properties of 18-methylnonadecan-2-one?
18-methylnonadecan-2-one has a molecular weight of 296.54 g/mol, XLogP of 7.08, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 18-methylnonadecan-2-one is sourced from PubChem (CID 90921447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).