5-oxo-2-propan-2-ylhexanal

C9H16O2 — CID 537415

IUPAC5-oxo-2-propan-2-ylhexanal
SMILESCC(=O)CCC(C=O)C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)9(6-10)5-4-8(3)11/h6-7,9H,4-5H2,1-3H3
InChIKeyJUZXYQBZHRMZNQ-UHFFFAOYSA-N
MW156.23 g/mol
LogP1.83
Rot. Bonds5

About 5-oxo-2-propan-2-ylhexanal

5-oxo-2-propan-2-ylhexanal (PubChem CID 537415) has the molecular formula C9H16O2 and a molecular weight of 156.23 g/mol. Its IUPAC name is 5-oxo-2-propan-2-ylhexanal.

Molecular Properties

Compound Name5-oxo-2-propan-2-ylhexanal
PubChem CID537415
Molecular FormulaC9H16O2
Molecular Weight156.23 g/mol
Exact Mass156.12
IUPAC Name5-oxo-2-propan-2-ylhexanal
SMILESCC(=O)CCC(C=O)C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)9(6-10)5-4-8(3)11/h6-7,9H,4-5H2,1-3H3
InChIKeyJUZXYQBZHRMZNQ-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-oxo-2-propan-2-ylhexanal 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

(S)-3-Acetyloctanal
CID 86289943
2-Butyl-3-oxodecanal
CID 76330391
2-Isopropyl-5-methylhexanal
CID 3017702
2-Ethyl-3-oxodecanal
CID 76319546
2-Propan-2-ylhexanal
CID 12749869
3,7-Dimethyl-6-oxooctanal
CID 13023728
3-Methyl-5-oxohexanal
CID 14958715
2,6-Dimethyl-5-oxoheptanal
CID 15173127
3-Propan-2-ylheptanal
CID 14106819
1,6-Nonanedione, 3,7-dimethyl-
CID 171384002
9-Methyl-2-oxodecanal
CID 129680669
Methyldecalone
CID 129680690

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-propan-2-ylhexanal?
The IUPAC name of 5-oxo-2-propan-2-ylhexanal (CID 537415) is 5-oxo-2-propan-2-ylhexanal.
What is the SMILES notation for 5-oxo-2-propan-2-ylhexanal?
The canonical SMILES for 5-oxo-2-propan-2-ylhexanal is CC(=O)CCC(C=O)C(C)C.
What is the InChIKey of 5-oxo-2-propan-2-ylhexanal?
The InChIKey is JUZXYQBZHRMZNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(6-10)5-4-8(3)11/h6-7,9H,4-5H2,1-3H3.
What are the key properties of 5-oxo-2-propan-2-ylhexanal?
5-oxo-2-propan-2-ylhexanal has a molecular weight of 156.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-propan-2-ylhexanal is sourced from PubChem (CID 537415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).