pentadecane-2,13-dione

C15H28O2 — CID 58143587

IUPACpentadecane-2,13-dione
SMILESCCC(=O)CCCCCCCCCCC(C)=O
InChIInChI=1S/C15H28O2/c1-3-15(17)13-11-9-7-5-4-6-8-10-12-14(2)16/h3-13H2,1-2H3
InChIKeyDSRFHLICGLCSBQ-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.46
Rot. Bonds12

About pentadecane-2,13-dione

pentadecane-2,13-dione (PubChem CID 58143587) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is pentadecane-2,13-dione.

Molecular Properties

Compound Namepentadecane-2,13-dione
PubChem CID58143587
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namepentadecane-2,13-dione
SMILESCCC(=O)CCCCCCCCCCC(C)=O
InChIInChI=1S/C15H28O2/c1-3-15(17)13-11-9-7-5-4-6-8-10-12-14(2)16/h3-13H2,1-2H3
InChIKeyDSRFHLICGLCSBQ-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

pentadecane-2,7,13-trione
CID 154620463
methane;undecane-3,9-dione
CID 158816586
docosane-2,21-dione
CID 537416
pentadecane-2,14-dione
CID 10966641
pentadecane-2,7-dione
CID 15360002
1-hydroxydodecane-2,10-dione
CID 158814981
tetracosane-3,13-dione
CID 143607999
9-oxoundecanoic acid
CID 5282986
decan-3-one;hydrochloride
CID 22446547
octane-2,6-dione;oxolane
CID 174943370
1-hydroxyoctane-2,7-dione
CID 19604643
octadecakis(hexane);nonan-2-one
CID 173226284

Frequently Asked Questions

What is the IUPAC name of pentadecane-2,13-dione?
The IUPAC name of pentadecane-2,13-dione (CID 58143587) is pentadecane-2,13-dione.
What is the SMILES notation for pentadecane-2,13-dione?
The canonical SMILES for pentadecane-2,13-dione is CCC(=O)CCCCCCCCCCC(C)=O.
What is the InChIKey of pentadecane-2,13-dione?
The InChIKey is DSRFHLICGLCSBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-15(17)13-11-9-7-5-4-6-8-10-12-14(2)16/h3-13H2,1-2H3.
What are the key properties of pentadecane-2,13-dione?
pentadecane-2,13-dione has a molecular weight of 240.39 g/mol, XLogP of 4.46, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecane-2,13-dione is sourced from PubChem (CID 58143587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).