heptadecan-9-one

C17H34O — CID 10887

IUPACheptadecan-9-one
SMILESCCCCCCCCC(=O)CCCCCCCC
InChIInChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyWTJKUFMLQFLJOT-UHFFFAOYSA-N
MW254.46 g/mol
LogP6.06
Rot. Bonds14

About heptadecan-9-one

heptadecan-9-one (PubChem CID 10887) has the molecular formula C17H34O and a molecular weight of 254.46 g/mol. Its IUPAC name is heptadecan-9-one.

Molecular Properties

Compound Nameheptadecan-9-one
PubChem CID10887
Molecular FormulaC17H34O
Molecular Weight254.46 g/mol
Exact Mass254.26
IUPAC Nameheptadecan-9-one
SMILESCCCCCCCCC(=O)CCCCCCCC
InChIInChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKeyWTJKUFMLQFLJOT-UHFFFAOYSA-N
XLogP6.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.46
LogP ≤ 56.06
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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Frequently Asked Questions

What is the IUPAC name of heptadecan-9-one?
The IUPAC name of heptadecan-9-one (CID 10887) is heptadecan-9-one.
What is the SMILES notation for heptadecan-9-one?
The canonical SMILES for heptadecan-9-one is CCCCCCCCC(=O)CCCCCCCC.
What is the InChIKey of heptadecan-9-one?
The InChIKey is WTJKUFMLQFLJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O/c1-3-5-7-9-11-13-15-17(18)16-14-12-10-8-6-4-2/h3-16H2,1-2H3.
What are the key properties of heptadecan-9-one?
heptadecan-9-one has a molecular weight of 254.46 g/mol, XLogP of 6.06, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-one is sourced from PubChem (CID 10887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).