3-[(E)-but-2-enyl]oxolane-3-carbaldehyde

C9H14O2 — CID 131243834

IUPAC3-[(E)-but-2-enyl]oxolane-3-carbaldehyde
SMILESC/C=C/CC1(C=O)CCOC1
InChIInChI=1S/C9H14O2/c1-2-3-4-9(7-10)5-6-11-8-9/h2-3,7H,4-6,8H2,1H3/b3-2+
InChIKeyDPIZNGABQZRDQE-NSCUHMNNSA-N
MW154.21 g/mol
LogP1.56
Rot. Bonds3

About 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde

3-[(E)-but-2-enyl]oxolane-3-carbaldehyde (PubChem CID 131243834) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]oxolane-3-carbaldehyde
PubChem CID131243834
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-[(E)-but-2-enyl]oxolane-3-carbaldehyde
SMILESC/C=C/CC1(C=O)CCOC1
InChIInChI=1S/C9H14O2/c1-2-3-4-9(7-10)5-6-11-8-9/h2-3,7H,4-6,8H2,1H3/b3-2+
InChIKeyDPIZNGABQZRDQE-NSCUHMNNSA-N
XLogP1.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.56
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

3-(Prop-2-en-1-yl)oxolane-3-carbaldehyde
CID 131026694
1-(Methoxymethyl)cyclopent-3-ene-1-carbaldehyde
CID 138987476
Ethyl 1-formylcyclopent-3-ene-1-carboxylate
CID 88269202
3-acetyl-3-[(E)-but-2-enyl]oxolan-2-one
CID 12120785
3-(But-3-en-2-yl)oxolane-3-carbaldehyde
CID 126989641
3-(3-Methylbut-2-en-1-yl)oxolane-3-carbaldehyde
CID 131025290
4-(But-2-en-1-yl)oxane-4-carbaldehyde
CID 131235506
3-(But-2-en-1-yl)-2,2-dimethyloxolane-3-carbaldehyde
CID 165523873
3-(But-2-en-1-yl)-2,5-dimethyloxolane-3-carbaldehyde
CID 165572345
2,2-Dimethyl-3-(prop-2-en-1-yl)oxolane-3-carbaldehyde
CID 165590151
3-(4-Methylpent-3-en-1-yl)oxolane-3-carbaldehyde
CID 165778104

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde?
The IUPAC name of 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde (CID 131243834) is 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde.
What is the SMILES notation for 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde?
The canonical SMILES for 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde is C/C=C/CC1(C=O)CCOC1.
What is the InChIKey of 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde?
The InChIKey is DPIZNGABQZRDQE-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-4-9(7-10)5-6-11-8-9/h2-3,7H,4-6,8H2,1H3/b3-2+.
What are the key properties of 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde?
3-[(E)-but-2-enyl]oxolane-3-carbaldehyde has a molecular weight of 154.21 g/mol, XLogP of 1.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]oxolane-3-carbaldehyde is sourced from PubChem (CID 131243834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).