3-methyloctan-2-one

C9H18O — CID 22511

IUPAC3-methyloctan-2-one
SMILESCCCCCC(C)C(C)=O
InChIInChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3
InChIKeyXSWHAOGCTCBDIT-UHFFFAOYSA-N
MW142.24 g/mol
LogP2.79
Rot. Bonds5

About 3-methyloctan-2-one

3-methyloctan-2-one (PubChem CID 22511) has the molecular formula C9H18O and a molecular weight of 142.24 g/mol. Its IUPAC name is 3-methyloctan-2-one.

Molecular Properties

Compound Name3-methyloctan-2-one
PubChem CID22511
Molecular FormulaC9H18O
Molecular Weight142.24 g/mol
Exact Mass142.14
IUPAC Name3-methyloctan-2-one
SMILESCCCCCC(C)C(C)=O
InChIInChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3
InChIKeyXSWHAOGCTCBDIT-UHFFFAOYSA-N
XLogP2.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.24
LogP ≤ 52.79
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 3-methyloctan-2-one?
The IUPAC name of 3-methyloctan-2-one (CID 22511) is 3-methyloctan-2-one.
What is the SMILES notation for 3-methyloctan-2-one?
The canonical SMILES for 3-methyloctan-2-one is CCCCCC(C)C(C)=O.
What is the InChIKey of 3-methyloctan-2-one?
The InChIKey is XSWHAOGCTCBDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O/c1-4-5-6-7-8(2)9(3)10/h8H,4-7H2,1-3H3.
What are the key properties of 3-methyloctan-2-one?
3-methyloctan-2-one has a molecular weight of 142.24 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctan-2-one is sourced from PubChem (CID 22511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).