(E)-3-(3-butyloxiran-2-yl)prop-2-enal

C9H14O2 — CID 5352491

IUPAC(E)-3-(3-butyloxiran-2-yl)prop-2-enal
SMILESCCCCC1OC1/C=C/C=O
InChIInChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+
InChIKeyJQNFKXWEJORMGJ-GQCTYLIASA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds5

About (E)-3-(3-butyloxiran-2-yl)prop-2-enal

(E)-3-(3-butyloxiran-2-yl)prop-2-enal (PubChem CID 5352491) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-3-(3-butyloxiran-2-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(3-butyloxiran-2-yl)prop-2-enal
PubChem CID5352491
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-3-(3-butyloxiran-2-yl)prop-2-enal
SMILESCCCCC1OC1/C=C/C=O
InChIInChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+
InChIKeyJQNFKXWEJORMGJ-GQCTYLIASA-N
XLogP1.70
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (E)-3-(3-butyloxiran-2-yl)prop-2-enal 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 (E)-3-(3-butyloxiran-2-yl)prop-2-enal?
The IUPAC name of (E)-3-(3-butyloxiran-2-yl)prop-2-enal (CID 5352491) is (E)-3-(3-butyloxiran-2-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(3-butyloxiran-2-yl)prop-2-enal?
The canonical SMILES for (E)-3-(3-butyloxiran-2-yl)prop-2-enal is CCCCC1OC1/C=C/C=O.
What is the InChIKey of (E)-3-(3-butyloxiran-2-yl)prop-2-enal?
The InChIKey is JQNFKXWEJORMGJ-GQCTYLIASA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3/b6-4+.
What are the key properties of (E)-3-(3-butyloxiran-2-yl)prop-2-enal?
(E)-3-(3-butyloxiran-2-yl)prop-2-enal has a molecular weight of 154.21 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-butyloxiran-2-yl)prop-2-enal is sourced from PubChem (CID 5352491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).