3-(2-methylprop-2-enoxy)propanal

C7H12O2 — CID 12615627

IUPAC3-(2-methylprop-2-enoxy)propanal
SMILESC=C(C)COCCC=O
InChIInChI=1S/C7H12O2/c1-7(2)6-9-5-3-4-8/h4H,1,3,5-6H2,2H3
InChIKeyPJPDJOKFZWZQCA-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.17
Rot. Bonds5

About 3-(2-methylprop-2-enoxy)propanal

3-(2-methylprop-2-enoxy)propanal (PubChem CID 12615627) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoxy)propanal.

Molecular Properties

Compound Name3-(2-methylprop-2-enoxy)propanal
PubChem CID12615627
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-(2-methylprop-2-enoxy)propanal
SMILESC=C(C)COCCC=O
InChIInChI=1S/C7H12O2/c1-7(2)6-9-5-3-4-8/h4H,1,3,5-6H2,2H3
InChIKeyPJPDJOKFZWZQCA-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(2-methylprop-2-enoxy)propanal 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 3-(2-methylprop-2-enoxy)propanal?
The IUPAC name of 3-(2-methylprop-2-enoxy)propanal (CID 12615627) is 3-(2-methylprop-2-enoxy)propanal.
What is the SMILES notation for 3-(2-methylprop-2-enoxy)propanal?
The canonical SMILES for 3-(2-methylprop-2-enoxy)propanal is C=C(C)COCCC=O.
What is the InChIKey of 3-(2-methylprop-2-enoxy)propanal?
The InChIKey is PJPDJOKFZWZQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-7(2)6-9-5-3-4-8/h4H,1,3,5-6H2,2H3.
What are the key properties of 3-(2-methylprop-2-enoxy)propanal?
3-(2-methylprop-2-enoxy)propanal has a molecular weight of 128.17 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoxy)propanal is sourced from PubChem (CID 12615627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).