pentadecane-2,7,13-trione

C15H26O3 — CID 154620463

IUPACpentadecane-2,7,13-trione
SMILESCCC(=O)CCCCCC(=O)CCCCC(C)=O
InChIInChI=1S/C15H26O3/c1-3-14(17)10-5-4-6-11-15(18)12-8-7-9-13(2)16/h3-12H2,1-2H3
InChIKeyHWBUBJHUWXSUTI-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.63
Rot. Bonds12

About pentadecane-2,7,13-trione

pentadecane-2,7,13-trione (PubChem CID 154620463) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is pentadecane-2,7,13-trione.

Molecular Properties

Compound Namepentadecane-2,7,13-trione
PubChem CID154620463
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namepentadecane-2,7,13-trione
SMILESCCC(=O)CCCCCC(=O)CCCCC(C)=O
InChIInChI=1S/C15H26O3/c1-3-14(17)10-5-4-6-11-15(18)12-8-7-9-13(2)16/h3-12H2,1-2H3
InChIKeyHWBUBJHUWXSUTI-UHFFFAOYSA-N
XLogP3.63
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pentadecane-2,13-dione
CID 58143587
pentadecane-2,7-dione
CID 15360002
methane;undecane-3,9-dione
CID 158816586
tetracosane-3,13-dione
CID 143607999
nonadecane-2,6,10,14,18-pentone
CID 539058
tricosane-2,6,10,14,18,22-hexone
CID 537144
heptadecane-3,7,11,15-tetrone
CID 160942813
pentadecane-2,14-dione
CID 10966641
docosane-2,21-dione
CID 537416
hexadecane-3,6-dione
CID 154449726
1-hydroxydodecane-2,10-dione
CID 158814981
decane-4,7-dione;dodecane-4,9-dione;octane-2,7-dione;undecane-4,8-dione
CID 91087282

Frequently Asked Questions

What is the IUPAC name of pentadecane-2,7,13-trione?
The IUPAC name of pentadecane-2,7,13-trione (CID 154620463) is pentadecane-2,7,13-trione.
What is the SMILES notation for pentadecane-2,7,13-trione?
The canonical SMILES for pentadecane-2,7,13-trione is CCC(=O)CCCCCC(=O)CCCCC(C)=O.
What is the InChIKey of pentadecane-2,7,13-trione?
The InChIKey is HWBUBJHUWXSUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-14(17)10-5-4-6-11-15(18)12-8-7-9-13(2)16/h3-12H2,1-2H3.
What are the key properties of pentadecane-2,7,13-trione?
pentadecane-2,7,13-trione has a molecular weight of 254.37 g/mol, XLogP of 3.63, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecane-2,7,13-trione is sourced from PubChem (CID 154620463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).