4,5-bis(but-2-enyl)oxolane-2-carbaldehyde

C13H20O2 — CID 74070063

IUPAC4,5-bis(but-2-enyl)oxolane-2-carbaldehyde
SMILESCC=CCC1CC(C=O)OC1CC=CC
InChIInChI=1S/C13H20O2/c1-3-5-7-11-9-12(10-14)15-13(11)8-6-4-2/h3-6,10-13H,7-9H2,1-2H3
InChIKeyDKJDVJLFWOYXER-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.89
Rot. Bonds5

About 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde

4,5-bis(but-2-enyl)oxolane-2-carbaldehyde (PubChem CID 74070063) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde.

Molecular Properties

Compound Name4,5-bis(but-2-enyl)oxolane-2-carbaldehyde
PubChem CID74070063
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name4,5-bis(but-2-enyl)oxolane-2-carbaldehyde
SMILESCC=CCC1CC(C=O)OC1CC=CC
InChIInChI=1S/C13H20O2/c1-3-5-7-11-9-12(10-14)15-13(11)8-6-4-2/h3-6,10-13H,7-9H2,1-2H3
InChIKeyDKJDVJLFWOYXER-UHFFFAOYSA-N
XLogP2.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.89
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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Frequently Asked Questions

What is the IUPAC name of 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
The IUPAC name of 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde (CID 74070063) is 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde.
What is the SMILES notation for 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
The canonical SMILES for 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde is CC=CCC1CC(C=O)OC1CC=CC.
What is the InChIKey of 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
The InChIKey is DKJDVJLFWOYXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-3-5-7-11-9-12(10-14)15-13(11)8-6-4-2/h3-6,10-13H,7-9H2,1-2H3.
What are the key properties of 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde?
4,5-bis(but-2-enyl)oxolane-2-carbaldehyde has a molecular weight of 208.30 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(but-2-enyl)oxolane-2-carbaldehyde is sourced from PubChem (CID 74070063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).