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

C9H14O2 — CID 527305

IUPAC3-(3-butyloxiran-2-yl)prop-2-enal
SMILESCCCCC1OC1C=CC=O
InChIInChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3
InChIKeyJQNFKXWEJORMGJ-UHFFFAOYSA-N
MW154.21 g/mol
LogP1.70
Rot. Bonds5

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

3-(3-butyloxiran-2-yl)prop-2-enal (PubChem CID 527305) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-(3-butyloxiran-2-yl)prop-2-enal.

Molecular Properties

Compound Name3-(3-butyloxiran-2-yl)prop-2-enal
PubChem CID527305
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-(3-butyloxiran-2-yl)prop-2-enal
SMILESCCCCC1OC1C=CC=O
InChIInChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h4,6-9H,2-3,5H2,1H3
InChIKeyJQNFKXWEJORMGJ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-butyloxiran-2-yl)prop-2-enal?
The IUPAC name of 3-(3-butyloxiran-2-yl)prop-2-enal (CID 527305) is 3-(3-butyloxiran-2-yl)prop-2-enal.
What is the SMILES notation for 3-(3-butyloxiran-2-yl)prop-2-enal?
The canonical SMILES for 3-(3-butyloxiran-2-yl)prop-2-enal is CCCCC1OC1C=CC=O.
What is the InChIKey of 3-(3-butyloxiran-2-yl)prop-2-enal?
The InChIKey is JQNFKXWEJORMGJ-UHFFFAOYSA-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.
What are the key properties of 3-(3-butyloxiran-2-yl)prop-2-enal?
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 3-(3-butyloxiran-2-yl)prop-2-enal is sourced from PubChem (CID 527305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).