4,7-dimethyl-5-oxooctanal

C10H18O2 — CID 57274522

IUPAC4,7-dimethyl-5-oxooctanal
SMILESCC(C)CC(=O)C(C)CCC=O
InChIInChI=1S/C10H18O2/c1-8(2)7-10(12)9(3)5-4-6-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyUVKKOWHXSRHXPV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.22
Rot. Bonds6

About 4,7-dimethyl-5-oxooctanal

4,7-dimethyl-5-oxooctanal (PubChem CID 57274522) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 4,7-dimethyl-5-oxooctanal.

Molecular Properties

Compound Name4,7-dimethyl-5-oxooctanal
PubChem CID57274522
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name4,7-dimethyl-5-oxooctanal
SMILESCC(C)CC(=O)C(C)CCC=O
InChIInChI=1S/C10H18O2/c1-8(2)7-10(12)9(3)5-4-6-11/h6,8-9H,4-5,7H2,1-3H3
InChIKeyUVKKOWHXSRHXPV-UHFFFAOYSA-N
XLogP2.22
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,7-dimethyl-5-oxooctanal 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

2,5-dimethyloctan-4-one
CID 88817499
N,2-dimethyl-5-oxopentanamide
CID 20693317
2,5-dimethylheptan-4-one
CID 12580686
ethyl 2-methyl-5-oxopentanoate
CID 57121376
methane;4-methylpentanal
CID 87157049
3-methyl-6-oxohexanoic acid
CID 73196600
(5R)-2,5,8-trimethylnon-7-en-4-one
CID 15382477
4,6-dimethylheptanal
CID 57105228
methyl 3-methyl-6-oxohexanoate
CID 11194469
4-(ethylamino)-5-oxohexanal
CID 155034018
5,7-dimethyloct-4-enal
CID 154103325
2,5-dimethyl-1-methylsulfinylhexan-3-one
CID 146932132

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-5-oxooctanal?
The IUPAC name of 4,7-dimethyl-5-oxooctanal (CID 57274522) is 4,7-dimethyl-5-oxooctanal.
What is the SMILES notation for 4,7-dimethyl-5-oxooctanal?
The canonical SMILES for 4,7-dimethyl-5-oxooctanal is CC(C)CC(=O)C(C)CCC=O.
What is the InChIKey of 4,7-dimethyl-5-oxooctanal?
The InChIKey is UVKKOWHXSRHXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)7-10(12)9(3)5-4-6-11/h6,8-9H,4-5,7H2,1-3H3.
What are the key properties of 4,7-dimethyl-5-oxooctanal?
4,7-dimethyl-5-oxooctanal has a molecular weight of 170.25 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-5-oxooctanal is sourced from PubChem (CID 57274522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).