12-methyltridecane-3,4,11-trione

C14H24O3 — CID 22953560

IUPAC12-methyltridecane-3,4,11-trione
SMILESCCC(=O)C(=O)CCCCCCC(=O)C(C)C
InChIInChI=1S/C14H24O3/c1-4-12(15)14(17)10-8-6-5-7-9-13(16)11(2)3/h11H,4-10H2,1-3H3
InChIKeyXCMNHNAPSONGQU-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.10
Rot. Bonds10

About 12-methyltridecane-3,4,11-trione

12-methyltridecane-3,4,11-trione (PubChem CID 22953560) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 12-methyltridecane-3,4,11-trione.

Molecular Properties

Compound Name12-methyltridecane-3,4,11-trione
PubChem CID22953560
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name12-methyltridecane-3,4,11-trione
SMILESCCC(=O)C(=O)CCCCCCC(=O)C(C)C
InChIInChI=1S/C14H24O3/c1-4-12(15)14(17)10-8-6-5-7-9-13(16)11(2)3/h11H,4-10H2,1-3H3
InChIKeyXCMNHNAPSONGQU-UHFFFAOYSA-N
XLogP3.10
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 58030381
2,19-dimethylhenicosane-3,18-dione
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14-methylpentadecane-2,13-dione
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2-methylheptan-3-one;hydrate
CID 176897102
7-ethylsulfonyl-2-methylheptan-3-one
CID 65098289
8-methyl-N-(5-methyl-4-oxohexyl)-2,7-dioxononanamide
CID 158566536
2,8-dimethylnon-8-en-3-one
CID 114477246
2-methyl-N-(9-methyl-8-oxodecyl)propanamide
CID 167573684
nonatriacontane-16,17-dione
CID 175447711
octadecane-9,10-dione
CID 10902085
6-bromo-2-methylhexan-3-one
CID 12643721

Frequently Asked Questions

What is the IUPAC name of 12-methyltridecane-3,4,11-trione?
The IUPAC name of 12-methyltridecane-3,4,11-trione (CID 22953560) is 12-methyltridecane-3,4,11-trione.
What is the SMILES notation for 12-methyltridecane-3,4,11-trione?
The canonical SMILES for 12-methyltridecane-3,4,11-trione is CCC(=O)C(=O)CCCCCCC(=O)C(C)C.
What is the InChIKey of 12-methyltridecane-3,4,11-trione?
The InChIKey is XCMNHNAPSONGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-12(15)14(17)10-8-6-5-7-9-13(16)11(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 12-methyltridecane-3,4,11-trione?
12-methyltridecane-3,4,11-trione has a molecular weight of 240.34 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-methyltridecane-3,4,11-trione is sourced from PubChem (CID 22953560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).