3-(3-propyloxiran-2-yl)propanal

C8H14O2 — CID 86201018

IUPAC3-(3-propyloxiran-2-yl)propanal
SMILESCCCC1OC1CCC=O
InChIInChI=1S/C8H14O2/c1-2-4-7-8(10-7)5-3-6-9/h6-8H,2-5H2,1H3
InChIKeyJHWWQYVOAYILNC-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.53
Rot. Bonds5

About 3-(3-propyloxiran-2-yl)propanal

3-(3-propyloxiran-2-yl)propanal (PubChem CID 86201018) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-(3-propyloxiran-2-yl)propanal.

Molecular Properties

Compound Name3-(3-propyloxiran-2-yl)propanal
PubChem CID86201018
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-(3-propyloxiran-2-yl)propanal
SMILESCCCC1OC1CCC=O
InChIInChI=1S/C8H14O2/c1-2-4-7-8(10-7)5-3-6-9/h6-8H,2-5H2,1H3
InChIKeyJHWWQYVOAYILNC-UHFFFAOYSA-N
XLogP1.53
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-propyloxiran-2-yl)propanal?
The IUPAC name of 3-(3-propyloxiran-2-yl)propanal (CID 86201018) is 3-(3-propyloxiran-2-yl)propanal.
What is the SMILES notation for 3-(3-propyloxiran-2-yl)propanal?
The canonical SMILES for 3-(3-propyloxiran-2-yl)propanal is CCCC1OC1CCC=O.
What is the InChIKey of 3-(3-propyloxiran-2-yl)propanal?
The InChIKey is JHWWQYVOAYILNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-2-4-7-8(10-7)5-3-6-9/h6-8H,2-5H2,1H3.
What are the key properties of 3-(3-propyloxiran-2-yl)propanal?
3-(3-propyloxiran-2-yl)propanal has a molecular weight of 142.20 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propyloxiran-2-yl)propanal is sourced from PubChem (CID 86201018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).