3,11-dimethyltridecane-2,5,12-trione

C15H26O3 — CID 162032629

IUPAC3,11-dimethyltridecane-2,5,12-trione
SMILESCC(=O)C(C)CCCCCC(=O)CC(C)C(C)=O
InChIInChI=1S/C15H26O3/c1-11(13(3)16)8-6-5-7-9-15(18)10-12(2)14(4)17/h11-12H,5-10H2,1-4H3
InChIKeyCOWFIJQDUPPDQF-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.35
Rot. Bonds10

About 3,11-dimethyltridecane-2,5,12-trione

3,11-dimethyltridecane-2,5,12-trione (PubChem CID 162032629) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 3,11-dimethyltridecane-2,5,12-trione.

Molecular Properties

Compound Name3,11-dimethyltridecane-2,5,12-trione
PubChem CID162032629
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name3,11-dimethyltridecane-2,5,12-trione
SMILESCC(=O)C(C)CCCCCC(=O)CC(C)C(C)=O
InChIInChI=1S/C15H26O3/c1-11(13(3)16)8-6-5-7-9-15(18)10-12(2)14(4)17/h11-12H,5-10H2,1-4H3
InChIKeyCOWFIJQDUPPDQF-UHFFFAOYSA-N
XLogP3.35
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.35
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

6-methyl-7-oxooctanoic acid
CID 71756573
3-methyloctane-2,7-dione
CID 13063377
3-methyloctadecan-2-one
CID 89177698
3-methylundecan-2-one
CID 12634600
3-methyltridecan-2-one
CID 58341645
(3R)-3-methyloctan-2-one
CID 158725350
14-methylpentadecane-2,8-dione
CID 159096890
9-bromo-2-methylnonan-4-one
CID 173106418
(3S)-7-chloro-3-methylheptan-2-one
CID 141061105
3-methyloctane-2,5-dione;pentan-2-one
CID 159291887
3-pentyltridecane-2,5-dione
CID 54152418
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099

Frequently Asked Questions

What is the IUPAC name of 3,11-dimethyltridecane-2,5,12-trione?
The IUPAC name of 3,11-dimethyltridecane-2,5,12-trione (CID 162032629) is 3,11-dimethyltridecane-2,5,12-trione.
What is the SMILES notation for 3,11-dimethyltridecane-2,5,12-trione?
The canonical SMILES for 3,11-dimethyltridecane-2,5,12-trione is CC(=O)C(C)CCCCCC(=O)CC(C)C(C)=O.
What is the InChIKey of 3,11-dimethyltridecane-2,5,12-trione?
The InChIKey is COWFIJQDUPPDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-11(13(3)16)8-6-5-7-9-15(18)10-12(2)14(4)17/h11-12H,5-10H2,1-4H3.
What are the key properties of 3,11-dimethyltridecane-2,5,12-trione?
3,11-dimethyltridecane-2,5,12-trione has a molecular weight of 254.37 g/mol, XLogP of 3.35, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11-dimethyltridecane-2,5,12-trione is sourced from PubChem (CID 162032629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).