5,9,9-trimethyloxonan-2-one

C11H20O2 — CID 11148110

IUPAC5,9,9-trimethyloxonan-2-one
SMILESCC1CCCC(C)(C)OC(=O)CC1
InChIInChI=1S/C11H20O2/c1-9-5-4-8-11(2,3)13-10(12)7-6-9/h9H,4-8H2,1-3H3
InChIKeyLBNUFMZLKQHKSI-UHFFFAOYSA-N
MW184.28 g/mol
LogP2.91
Rot. Bonds

About 5,9,9-trimethyloxonan-2-one

5,9,9-trimethyloxonan-2-one (PubChem CID 11148110) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 5,9,9-trimethyloxonan-2-one.

Molecular Properties

Compound Name5,9,9-trimethyloxonan-2-one
PubChem CID11148110
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name5,9,9-trimethyloxonan-2-one
SMILESCC1CCCC(C)(C)OC(=O)CC1
InChIInChI=1S/C11H20O2/c1-9-5-4-8-11(2,3)13-10(12)7-6-9/h9H,4-8H2,1-3H3
InChIKeyLBNUFMZLKQHKSI-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 5,9,9-trimethyloxonan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Dihydrojasmone lactone
CID 285097
Methyl 6-methyloctanoate
CID 523245
Tert-butyl cyclohexanecarboxylate
CID 11816271
Methyl 3,7-dimethyl-6-octenoate
CID 14718574
Methyl 2-ethylheptanoate
CID 522757
4,8,12,16-Tetramethylheptadecan-4-olide
CID 567149
Methyl 3-methyloctanoate
CID 523243
Methyl 10-methyldodecanoate
CID 521323
Methyl 2,4,8-trimethylundecanoate
CID 560442
6-Methyl-11-dodecanolide
CID 162413551
Octanoic acid, 2-ethyl, methyl ester
CID 528069
Formyl 3,5-dimethyl-dodecanoate
CID 56935975

Frequently Asked Questions

What is the IUPAC name of 5,9,9-trimethyloxonan-2-one?
The IUPAC name of 5,9,9-trimethyloxonan-2-one (CID 11148110) is 5,9,9-trimethyloxonan-2-one.
What is the SMILES notation for 5,9,9-trimethyloxonan-2-one?
The canonical SMILES for 5,9,9-trimethyloxonan-2-one is CC1CCCC(C)(C)OC(=O)CC1.
What is the InChIKey of 5,9,9-trimethyloxonan-2-one?
The InChIKey is LBNUFMZLKQHKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-9-5-4-8-11(2,3)13-10(12)7-6-9/h9H,4-8H2,1-3H3.
What are the key properties of 5,9,9-trimethyloxonan-2-one?
5,9,9-trimethyloxonan-2-one has a molecular weight of 184.28 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9,9-trimethyloxonan-2-one is sourced from PubChem (CID 11148110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).