2-but-3-enylbenzaldehyde

C11H12O — CID 10261375

IUPAC2-but-3-enylbenzaldehyde
SMILESC=CCCc1ccccc1C=O
InChIInChI=1S/C11H12O/c1-2-3-6-10-7-4-5-8-11(10)9-12/h2,4-5,7-9H,1,3,6H2
InChIKeyGOVAFMLHEIZNFQ-UHFFFAOYSA-N
MW160.22 g/mol
LogP2.62
Rot. Bonds4

About 2-but-3-enylbenzaldehyde

2-but-3-enylbenzaldehyde (PubChem CID 10261375) has the molecular formula C11H12O and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-but-3-enylbenzaldehyde.

Molecular Properties

Compound Name2-but-3-enylbenzaldehyde
PubChem CID10261375
Molecular FormulaC11H12O
Molecular Weight160.22 g/mol
Exact Mass160.09
IUPAC Name2-but-3-enylbenzaldehyde
SMILESC=CCCc1ccccc1C=O
InChIInChI=1S/C11H12O/c1-2-3-6-10-7-4-5-8-11(10)9-12/h2,4-5,7-9H,1,3,6H2
InChIKeyGOVAFMLHEIZNFQ-UHFFFAOYSA-N
XLogP2.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-but-3-enylbenzaldehyde?
The IUPAC name of 2-but-3-enylbenzaldehyde (CID 10261375) is 2-but-3-enylbenzaldehyde.
What is the SMILES notation for 2-but-3-enylbenzaldehyde?
The canonical SMILES for 2-but-3-enylbenzaldehyde is C=CCCc1ccccc1C=O.
What is the InChIKey of 2-but-3-enylbenzaldehyde?
The InChIKey is GOVAFMLHEIZNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O/c1-2-3-6-10-7-4-5-8-11(10)9-12/h2,4-5,7-9H,1,3,6H2.
What are the key properties of 2-but-3-enylbenzaldehyde?
2-but-3-enylbenzaldehyde has a molecular weight of 160.22 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-enylbenzaldehyde is sourced from PubChem (CID 10261375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).