3-methyloctane-4,5-dione

C9H16O2 — CID 18177714

IUPAC3-methyloctane-4,5-dione
SMILESCCCC(=O)C(=O)C(C)CC
InChIInChI=1S/C9H16O2/c1-4-6-8(10)9(11)7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyRQYLOKBISRGDRW-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.97
Rot. Bonds5

About 3-methyloctane-4,5-dione

3-methyloctane-4,5-dione (PubChem CID 18177714) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-methyloctane-4,5-dione.

Molecular Properties

Compound Name3-methyloctane-4,5-dione
PubChem CID18177714
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-methyloctane-4,5-dione
SMILESCCCC(=O)C(=O)C(C)CC
InChIInChI=1S/C9H16O2/c1-4-6-8(10)9(11)7(3)5-2/h7H,4-6H2,1-3H3
InChIKeyRQYLOKBISRGDRW-UHFFFAOYSA-N
XLogP1.97
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyloctane-4,5-dione 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

ethyl 6-methyl-4,5-dioxooctanoate
CID 15701293
calcium 3-methyl-2-oxopentanoic acid
CID 42613103
8-methyldecane-4,5-dione
CID 141348222
2-methylbutanoate
CID 91073357
diiminoazanium;3-methylheptan-4-one
CID 175383752
cobalt(2+);bis((2R)-2-methylbutanoate)
CID 90199434
magnesium bis(2-methylbutanoate)
CID 88739715
bis(2-methylbutanoate);niobium(2+)
CID 18939928
2-chlorohexane-3,4-dione
CID 141043596
methyl butanoate;2-methylbutanoic acid
CID 87240757
(Z)-6-hydroxy-3,5,7-trimethyloct-5-en-4-one
CID 167210415
3-ethyldecane-4,5-dione
CID 141348149

Frequently Asked Questions

What is the IUPAC name of 3-methyloctane-4,5-dione?
The IUPAC name of 3-methyloctane-4,5-dione (CID 18177714) is 3-methyloctane-4,5-dione.
What is the SMILES notation for 3-methyloctane-4,5-dione?
The canonical SMILES for 3-methyloctane-4,5-dione is CCCC(=O)C(=O)C(C)CC.
What is the InChIKey of 3-methyloctane-4,5-dione?
The InChIKey is RQYLOKBISRGDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-6-8(10)9(11)7(3)5-2/h7H,4-6H2,1-3H3.
What are the key properties of 3-methyloctane-4,5-dione?
3-methyloctane-4,5-dione has a molecular weight of 156.22 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyloctane-4,5-dione is sourced from PubChem (CID 18177714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).