pentadecan-8-one

C15H30O — CID 13162

IUPACpentadecan-8-one
SMILESCCCCCCCC(=O)CCCCCCC
InChIInChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyPQYGSSYFJIJDFK-UHFFFAOYSA-N
MW226.40 g/mol
LogP5.28
Rot. Bonds12

About pentadecan-8-one

pentadecan-8-one (PubChem CID 13162) has the molecular formula C15H30O and a molecular weight of 226.40 g/mol. Its IUPAC name is pentadecan-8-one.

Molecular Properties

Compound Namepentadecan-8-one
PubChem CID13162
Molecular FormulaC15H30O
Molecular Weight226.40 g/mol
Exact Mass226.23
IUPAC Namepentadecan-8-one
SMILESCCCCCCCC(=O)CCCCCCC
InChIInChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3
InChIKeyPQYGSSYFJIJDFK-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500226.40
LogP ≤ 55.28
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
tricosan-12-one
CID 10888
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 pentadecan-8-one?
The IUPAC name of pentadecan-8-one (CID 13162) is pentadecan-8-one.
What is the SMILES notation for pentadecan-8-one?
The canonical SMILES for pentadecan-8-one is CCCCCCCC(=O)CCCCCCC.
What is the InChIKey of pentadecan-8-one?
The InChIKey is PQYGSSYFJIJDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O/c1-3-5-7-9-11-13-15(16)14-12-10-8-6-4-2/h3-14H2,1-2H3.
What are the key properties of pentadecan-8-one?
pentadecan-8-one has a molecular weight of 226.40 g/mol, XLogP of 5.28, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-8-one is sourced from PubChem (CID 13162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).