3-(oxolan-2-yl)but-3-enal

C8H12O2 — CID 117268512

IUPAC3-(oxolan-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCO1
InChIInChI=1S/C8H12O2/c1-7(4-5-9)8-3-2-6-10-8/h5,8H,1-4,6H2
InChIKeyLVMFBNNPMVXBTP-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.31
Rot. Bonds3

About 3-(oxolan-2-yl)but-3-enal

3-(oxolan-2-yl)but-3-enal (PubChem CID 117268512) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 3-(oxolan-2-yl)but-3-enal.

Molecular Properties

Compound Name3-(oxolan-2-yl)but-3-enal
PubChem CID117268512
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name3-(oxolan-2-yl)but-3-enal
SMILESC=C(CC=O)C1CCCO1
InChIInChI=1S/C8H12O2/c1-7(4-5-9)8-3-2-6-10-8/h5,8H,1-4,6H2
InChIKeyLVMFBNNPMVXBTP-UHFFFAOYSA-N
XLogP1.31
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 ≤ 51.31
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-(3-Methylideneoxan-2-yl)acetaldehyde
CID 130026303
3-(5-Methyl-4-methylideneoxolan-2-yl)propanal
CID 18716214
3-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]propanal
CID 89620717
3-[(2S,5S)-4-methylidene-5-propyloxolan-2-yl]propanal
CID 90324107
3-[(2S,5S)-5-ethyl-4-methylideneoxolan-2-yl]propanal
CID 90324109
2-(Oxolan-2-ylmethyl)prop-2-enal
CID 117266788
3-[(2S,5S)-5-butyl-3-methylideneoxolan-2-yl]propanal
CID 117711383
3-[(2S)-4-methylideneoxolan-2-yl]propanal
CID 117811375
3-[(2S,5S)-5-methyl-4-methylideneoxolan-2-yl]propanal
CID 117943205
3-[5-(3-Hydroxypropyl)-3-methylideneoxolan-2-yl]propanal
CID 123495565
3-[5-(3-Ethoxypropyl)-3-methylideneoxolan-2-yl]propanal
CID 123745309
3-(4-Methylideneoxolan-2-yl)propanal
CID 130184212

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)but-3-enal?
The IUPAC name of 3-(oxolan-2-yl)but-3-enal (CID 117268512) is 3-(oxolan-2-yl)but-3-enal.
What is the SMILES notation for 3-(oxolan-2-yl)but-3-enal?
The canonical SMILES for 3-(oxolan-2-yl)but-3-enal is C=C(CC=O)C1CCCO1.
What is the InChIKey of 3-(oxolan-2-yl)but-3-enal?
The InChIKey is LVMFBNNPMVXBTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-7(4-5-9)8-3-2-6-10-8/h5,8H,1-4,6H2.
What are the key properties of 3-(oxolan-2-yl)but-3-enal?
3-(oxolan-2-yl)but-3-enal has a molecular weight of 140.18 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)but-3-enal is sourced from PubChem (CID 117268512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).