8-hydroxy-8-methylnonan-2-one

C10H20O2 — CID 59531128

IUPAC8-hydroxy-8-methylnonan-2-one
SMILESCC(=O)CCCCCC(C)(C)O
InChIInChI=1S/C10H20O2/c1-9(11)7-5-4-6-8-10(2,3)12/h12H,4-8H2,1-3H3
InChIKeyVVFVIHGNFXIUER-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.30
Rot. Bonds6

About 8-hydroxy-8-methylnonan-2-one

8-hydroxy-8-methylnonan-2-one (PubChem CID 59531128) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 8-hydroxy-8-methylnonan-2-one.

Molecular Properties

Compound Name8-hydroxy-8-methylnonan-2-one
PubChem CID59531128
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name8-hydroxy-8-methylnonan-2-one
SMILESCC(=O)CCCCCC(C)(C)O
InChIInChI=1S/C10H20O2/c1-9(11)7-5-4-6-8-10(2,3)12/h12H,4-8H2,1-3H3
InChIKeyVVFVIHGNFXIUER-UHFFFAOYSA-N
XLogP2.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8-hydroxy-8-methylnonan-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

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-8-methylnonan-2-one?
The IUPAC name of 8-hydroxy-8-methylnonan-2-one (CID 59531128) is 8-hydroxy-8-methylnonan-2-one.
What is the SMILES notation for 8-hydroxy-8-methylnonan-2-one?
The canonical SMILES for 8-hydroxy-8-methylnonan-2-one is CC(=O)CCCCCC(C)(C)O.
What is the InChIKey of 8-hydroxy-8-methylnonan-2-one?
The InChIKey is VVFVIHGNFXIUER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(11)7-5-4-6-8-10(2,3)12/h12H,4-8H2,1-3H3.
What are the key properties of 8-hydroxy-8-methylnonan-2-one?
8-hydroxy-8-methylnonan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-8-methylnonan-2-one is sourced from PubChem (CID 59531128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).