tricosan-12-one

C23H46O — CID 10888

IUPACtricosan-12-one
SMILESCCCCCCCCCCCC(=O)CCCCCCCCCCC
InChIInChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyVARQGBHBYZTYLJ-UHFFFAOYSA-N
MW338.62 g/mol
LogP8.40
Rot. Bonds20

About tricosan-12-one

tricosan-12-one (PubChem CID 10888) has the molecular formula C23H46O and a molecular weight of 338.62 g/mol. Its IUPAC name is tricosan-12-one.

Molecular Properties

Compound Nametricosan-12-one
PubChem CID10888
Molecular FormulaC23H46O
Molecular Weight338.62 g/mol
Exact Mass338.35
IUPAC Nametricosan-12-one
SMILESCCCCCCCCCCCC(=O)CCCCCCCCCCC
InChIInChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3
InChIKeyVARQGBHBYZTYLJ-UHFFFAOYSA-N
XLogP8.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.62
LogP ≤ 58.40
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

pentacosane-7,19-dione
CID 139254510
nonadecan-7-one
CID 12913434
nonatriacontane-8,29-dione
CID 150237018
pentadecan-8-one
CID 13162
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
dodecan-5-one
CID 29771
ethene;tridecan-7-one
CID 159715360
octadecan-4-one
CID 551672
icosane-4,15-dione
CID 123287171
tetracosane-3,13-dione
CID 143607999
1-hydroxyheptadecane-2,9-dione
CID 153452315

Frequently Asked Questions

What is the IUPAC name of tricosan-12-one?
The IUPAC name of tricosan-12-one (CID 10888) is tricosan-12-one.
What is the SMILES notation for tricosan-12-one?
The canonical SMILES for tricosan-12-one is CCCCCCCCCCCC(=O)CCCCCCCCCCC.
What is the InChIKey of tricosan-12-one?
The InChIKey is VARQGBHBYZTYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46O/c1-3-5-7-9-11-13-15-17-19-21-23(24)22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H3.
What are the key properties of tricosan-12-one?
tricosan-12-one has a molecular weight of 338.62 g/mol, XLogP of 8.40, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tricosan-12-one is sourced from PubChem (CID 10888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).