2-(furan-3-ylmethylidene)butanal

C9H10O2 — CID 79335526

IUPAC2-(furan-3-ylmethylidene)butanal
SMILESCCC(C=O)=Cc1ccoc1
InChIInChI=1S/C9H10O2/c1-2-8(6-10)5-9-3-4-11-7-9/h3-7H,2H2,1H3
InChIKeySOGNBENBCAKFKO-UHFFFAOYSA-N
MW150.18 g/mol
LogP2.27
Rot. Bonds3

About 2-(furan-3-ylmethylidene)butanal

2-(furan-3-ylmethylidene)butanal (PubChem CID 79335526) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is 2-(furan-3-ylmethylidene)butanal.

Molecular Properties

Compound Name2-(furan-3-ylmethylidene)butanal
PubChem CID79335526
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Name2-(furan-3-ylmethylidene)butanal
SMILESCCC(C=O)=Cc1ccoc1
InChIInChI=1S/C9H10O2/c1-2-8(6-10)5-9-3-4-11-7-9/h3-7H,2H2,1H3
InChIKeySOGNBENBCAKFKO-UHFFFAOYSA-N
XLogP2.27
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-3-ylmethylidene)butanal?
The IUPAC name of 2-(furan-3-ylmethylidene)butanal (CID 79335526) is 2-(furan-3-ylmethylidene)butanal.
What is the SMILES notation for 2-(furan-3-ylmethylidene)butanal?
The canonical SMILES for 2-(furan-3-ylmethylidene)butanal is CCC(C=O)=Cc1ccoc1.
What is the InChIKey of 2-(furan-3-ylmethylidene)butanal?
The InChIKey is SOGNBENBCAKFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2/c1-2-8(6-10)5-9-3-4-11-7-9/h3-7H,2H2,1H3.
What are the key properties of 2-(furan-3-ylmethylidene)butanal?
2-(furan-3-ylmethylidene)butanal has a molecular weight of 150.18 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-3-ylmethylidene)butanal is sourced from PubChem (CID 79335526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).