12-methylhenicosan-10-one

C22H44O — CID 71761778

IUPAC12-methylhenicosan-10-one
SMILESCCCCCCCCCC(=O)CC(C)CCCCCCCCC
InChIInChI=1S/C22H44O/c1-4-6-8-10-12-14-16-18-21(3)20-22(23)19-17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyFSOHKKJPPCIZRX-UHFFFAOYSA-N
MW324.59 g/mol
LogP7.86
Rot. Bonds18

About 12-methylhenicosan-10-one

12-methylhenicosan-10-one (PubChem CID 71761778) has the molecular formula C22H44O and a molecular weight of 324.59 g/mol. Its IUPAC name is 12-methylhenicosan-10-one.

Molecular Properties

Compound Name12-methylhenicosan-10-one
PubChem CID71761778
Molecular FormulaC22H44O
Molecular Weight324.59 g/mol
Exact Mass324.34
IUPAC Name12-methylhenicosan-10-one
SMILESCCCCCCCCCC(=O)CC(C)CCCCCCCCC
InChIInChI=1S/C22H44O/c1-4-6-8-10-12-14-16-18-21(3)20-22(23)19-17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3
InChIKeyFSOHKKJPPCIZRX-UHFFFAOYSA-N
XLogP7.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.59
LogP ≤ 57.86
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

5-methyltridecan-7-one
CID 71413449
4-methyltetradecan-6-one
CID 12635285
6,10-dimethylpentadecan-8-one
CID 150688801
2,4-dimethyltetradecan-6-one
CID 57292607
17-methylpentacosan-2-one
CID 57068605
2-methylhexadecan-4-one
CID 63411798
8-propan-2-yldocosan-10-one
CID 172567121
6,13,24,31-tetrahydroxyhexatriacontane-8,15,22,29-tetrone
CID 163056640
11-hydroxynonadecan-9-one
CID 100944351
6-hydroxypentacosan-8-one
CID 131751819
(2R,3R,7R)-2-hydroxy-3,7-dimethyltetradecan-5-one
CID 71445667
9-(1-hydroxyethyl)tetradecan-7-one
CID 123266211

Frequently Asked Questions

What is the IUPAC name of 12-methylhenicosan-10-one?
The IUPAC name of 12-methylhenicosan-10-one (CID 71761778) is 12-methylhenicosan-10-one.
What is the SMILES notation for 12-methylhenicosan-10-one?
The canonical SMILES for 12-methylhenicosan-10-one is CCCCCCCCCC(=O)CC(C)CCCCCCCCC.
What is the InChIKey of 12-methylhenicosan-10-one?
The InChIKey is FSOHKKJPPCIZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O/c1-4-6-8-10-12-14-16-18-21(3)20-22(23)19-17-15-13-11-9-7-5-2/h21H,4-20H2,1-3H3.
What are the key properties of 12-methylhenicosan-10-one?
12-methylhenicosan-10-one has a molecular weight of 324.59 g/mol, XLogP of 7.86, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methylhenicosan-10-one is sourced from PubChem (CID 71761778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).