3-(oxolan-3-yl)but-3-enal

C8H12O2 — CID 117268234

IUPAC3-(oxolan-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCOC1
InChIInChI=1S/C8H12O2/c1-7(2-4-9)8-3-5-10-6-8/h4,8H,1-3,5-6H2
InChIKeyLCWHAFVHFMEUQV-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.17
Rot. Bonds3

About 3-(oxolan-3-yl)but-3-enal

3-(oxolan-3-yl)but-3-enal (PubChem CID 117268234) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-(oxolan-3-yl)but-3-enal.

Molecular Properties

Compound Name3-(oxolan-3-yl)but-3-enal
PubChem CID117268234
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-(oxolan-3-yl)but-3-enal
SMILESC=C(CC=O)C1CCOC1
InChIInChI=1S/C8H12O2/c1-7(2-4-9)8-3-5-10-6-8/h4,8H,1-3,5-6H2
InChIKeyLCWHAFVHFMEUQV-UHFFFAOYSA-N
XLogP1.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3R,4R)-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 101580037
2-[(3R,4S)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 134965594
2-(Oxolan-3-ylmethyl)prop-2-enal
CID 117266754
3-(Oxan-4-yl)but-3-enal
CID 117268290
3-(Oxolan-3-ylmethyl)but-3-enal
CID 117268345
3-(Oxan-3-yl)but-3-enal
CID 117268457
2-(4-Prop-1-en-2-yloxolan-3-yl)acetaldehyde
CID 130036011
2-[(3S,4R)-3-methyl-4-prop-1-en-2-yloxolan-3-yl]acetaldehyde
CID 130972098

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-3-yl)but-3-enal?
The IUPAC name of 3-(oxolan-3-yl)but-3-enal (CID 117268234) is 3-(oxolan-3-yl)but-3-enal.
What is the SMILES notation for 3-(oxolan-3-yl)but-3-enal?
The canonical SMILES for 3-(oxolan-3-yl)but-3-enal is C=C(CC=O)C1CCOC1.
What is the InChIKey of 3-(oxolan-3-yl)but-3-enal?
The InChIKey is LCWHAFVHFMEUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(2-4-9)8-3-5-10-6-8/h4,8H,1-3,5-6H2.
What are the key properties of 3-(oxolan-3-yl)but-3-enal?
3-(oxolan-3-yl)but-3-enal has a molecular weight of 140.18 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)but-3-enal is sourced from PubChem (CID 117268234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).