2,2-dimethylnonan-3-one

C11H22O — CID 15039850

IUPAC2,2-dimethylnonan-3-one
SMILESCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C11H22O/c1-5-6-7-8-9-10(12)11(2,3)4/h5-9H2,1-4H3
InChIKeyBRQQAEGACQZSTI-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.57
Rot. Bonds5

About 2,2-dimethylnonan-3-one

2,2-dimethylnonan-3-one (PubChem CID 15039850) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 2,2-dimethylnonan-3-one.

Molecular Properties

Compound Name2,2-dimethylnonan-3-one
PubChem CID15039850
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name2,2-dimethylnonan-3-one
SMILESCCCCCCC(=O)C(C)(C)C
InChIInChI=1S/C11H22O/c1-5-6-7-8-9-10(12)11(2,3)4/h5-9H2,1-4H3
InChIKeyBRQQAEGACQZSTI-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylnonan-3-one?
The IUPAC name of 2,2-dimethylnonan-3-one (CID 15039850) is 2,2-dimethylnonan-3-one.
What is the SMILES notation for 2,2-dimethylnonan-3-one?
The canonical SMILES for 2,2-dimethylnonan-3-one is CCCCCCC(=O)C(C)(C)C.
What is the InChIKey of 2,2-dimethylnonan-3-one?
The InChIKey is BRQQAEGACQZSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-5-6-7-8-9-10(12)11(2,3)4/h5-9H2,1-4H3.
What are the key properties of 2,2-dimethylnonan-3-one?
2,2-dimethylnonan-3-one has a molecular weight of 170.30 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylnonan-3-one is sourced from PubChem (CID 15039850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).