formaldehyde;hex-5-en-2-one

C7H12O2 — CID 87394065

IUPACformaldehyde;hex-5-en-2-one
SMILESC=CCCC(C)=O.C=O
InChIInChI=1S/C6H10O.CH2O/c1-3-4-5-6(2)7;1-2/h3H,1,4-5H2,2H3;1H2
InChIKeyCUPPKGRMXUHDCD-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.36
Rot. Bonds3

About formaldehyde;hex-5-en-2-one

formaldehyde;hex-5-en-2-one (PubChem CID 87394065) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is formaldehyde;hex-5-en-2-one.

Molecular Properties

Compound Nameformaldehyde;hex-5-en-2-one
PubChem CID87394065
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Nameformaldehyde;hex-5-en-2-one
SMILESC=CCCC(C)=O.C=O
InChIInChI=1S/C6H10O.CH2O/c1-3-4-5-6(2)7;1-2/h3H,1,4-5H2,2H3;1H2
InChIKeyCUPPKGRMXUHDCD-UHFFFAOYSA-N
XLogP1.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze formaldehyde;hex-5-en-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 formaldehyde;hex-5-en-2-one?
The IUPAC name of formaldehyde;hex-5-en-2-one (CID 87394065) is formaldehyde;hex-5-en-2-one.
What is the SMILES notation for formaldehyde;hex-5-en-2-one?
The canonical SMILES for formaldehyde;hex-5-en-2-one is C=CCCC(C)=O.C=O.
What is the InChIKey of formaldehyde;hex-5-en-2-one?
The InChIKey is CUPPKGRMXUHDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.CH2O/c1-3-4-5-6(2)7;1-2/h3H,1,4-5H2,2H3;1H2.
What are the key properties of formaldehyde;hex-5-en-2-one?
formaldehyde;hex-5-en-2-one has a molecular weight of 128.17 g/mol, XLogP of 1.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;hex-5-en-2-one is sourced from PubChem (CID 87394065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).