3-methyloctadecan-2-one

C19H38O — CID 89177698

IUPAC3-methyloctadecan-2-one
SMILESCCCCCCCCCCCCCCCC(C)C(C)=O
InChIInChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(3)20/h18H,4-17H2,1-3H3
InChIKeyBICFMJOQZHQEGN-UHFFFAOYSA-N
MW282.51 g/mol
LogP6.69
Rot. Bonds15

About 3-methyloctadecan-2-one

3-methyloctadecan-2-one (PubChem CID 89177698) has the molecular formula C19H38O and a molecular weight of 282.51 g/mol. Its IUPAC name is 3-methyloctadecan-2-one.

Molecular Properties

Compound Name3-methyloctadecan-2-one
PubChem CID89177698
Molecular FormulaC19H38O
Molecular Weight282.51 g/mol
Exact Mass282.29
IUPAC Name3-methyloctadecan-2-one
SMILESCCCCCCCCCCCCCCCC(C)C(C)=O
InChIInChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(3)20/h18H,4-17H2,1-3H3
InChIKeyBICFMJOQZHQEGN-UHFFFAOYSA-N
XLogP6.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.51
LogP ≤ 56.69
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

3-methyltridecan-2-one
CID 58341645
3-methylundecan-2-one
CID 12634600
(3R)-3-methyloctan-2-one
CID 158725350
7-hydroxy-3-methyldodecan-2-one
CID 91423870
3-methyl-6-nonan-2-yloxyheptan-2-one
CID 88917406
heptane;2-methylheptadecanoic acid
CID 175511035
3-(methylamino)nonan-2-one
CID 21024660
4-hydroxy-3-methyldecan-2-one
CID 14120382
2,4-dimethyldecan-3-one
CID 79298815
(2S)-2-methyloctadecanoyl chloride
CID 88703138
2-methyldecanoyl chloride
CID 19022279
2-methyloctanoic acid chloride
CID 86745562

Frequently Asked Questions

What is the IUPAC name of 3-methyloctadecan-2-one?
The IUPAC name of 3-methyloctadecan-2-one (CID 89177698) is 3-methyloctadecan-2-one.
What is the SMILES notation for 3-methyloctadecan-2-one?
The canonical SMILES for 3-methyloctadecan-2-one is CCCCCCCCCCCCCCCC(C)C(C)=O.
What is the InChIKey of 3-methyloctadecan-2-one?
The InChIKey is BICFMJOQZHQEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(2)19(3)20/h18H,4-17H2,1-3H3.
What are the key properties of 3-methyloctadecan-2-one?
3-methyloctadecan-2-one has a molecular weight of 282.51 g/mol, XLogP of 6.69, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctadecan-2-one is sourced from PubChem (CID 89177698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).