4,5,5-trimethyl-3-oxohexanal

C9H16O2 — CID 151832903

IUPAC4,5,5-trimethyl-3-oxohexanal
SMILESCC(C(=O)CC=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-7(9(2,3)4)8(11)5-6-10/h6-7H,5H2,1-4H3
InChIKeySFAQIBVDBFZRKP-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.83
Rot. Bonds3

About 4,5,5-trimethyl-3-oxohexanal

4,5,5-trimethyl-3-oxohexanal (PubChem CID 151832903) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 4,5,5-trimethyl-3-oxohexanal.

Molecular Properties

Compound Name4,5,5-trimethyl-3-oxohexanal
PubChem CID151832903
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name4,5,5-trimethyl-3-oxohexanal
SMILESCC(C(=O)CC=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-7(9(2,3)4)8(11)5-6-10/h6-7H,5H2,1-4H3
InChIKeySFAQIBVDBFZRKP-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-3-oxohexanal?
The IUPAC name of 4,5,5-trimethyl-3-oxohexanal (CID 151832903) is 4,5,5-trimethyl-3-oxohexanal.
What is the SMILES notation for 4,5,5-trimethyl-3-oxohexanal?
The canonical SMILES for 4,5,5-trimethyl-3-oxohexanal is CC(C(=O)CC=O)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-3-oxohexanal?
The InChIKey is SFAQIBVDBFZRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(9(2,3)4)8(11)5-6-10/h6-7H,5H2,1-4H3.
What are the key properties of 4,5,5-trimethyl-3-oxohexanal?
4,5,5-trimethyl-3-oxohexanal has a molecular weight of 156.22 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-3-oxohexanal is sourced from PubChem (CID 151832903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).