3-(5-methylfuran-2-yl)butanal

C9H12O2 — CID 3578033

IUPAC3-(5-methylfuran-2-yl)butanal
SMILESCc1ccc(C(C)CC=O)o1
InChIInChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3
InChIKeyDFSVNSCDOZSUCT-UHFFFAOYSA-N
MW152.19 g/mol
LogP2.28
Rot. Bonds3

About 3-(5-methylfuran-2-yl)butanal

3-(5-methylfuran-2-yl)butanal (PubChem CID 3578033) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3-(5-methylfuran-2-yl)butanal.

Molecular Properties

Compound Name3-(5-methylfuran-2-yl)butanal
PubChem CID3578033
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3-(5-methylfuran-2-yl)butanal
SMILESCc1ccc(C(C)CC=O)o1
InChIInChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3
InChIKeyDFSVNSCDOZSUCT-UHFFFAOYSA-N
XLogP2.28
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-methylfuran-2-yl)butanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(5-methylfuran-2-yl)butanal?
The IUPAC name of 3-(5-methylfuran-2-yl)butanal (CID 3578033) is 3-(5-methylfuran-2-yl)butanal.
What is the SMILES notation for 3-(5-methylfuran-2-yl)butanal?
The canonical SMILES for 3-(5-methylfuran-2-yl)butanal is Cc1ccc(C(C)CC=O)o1.
What is the InChIKey of 3-(5-methylfuran-2-yl)butanal?
The InChIKey is DFSVNSCDOZSUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-7(5-6-10)9-4-3-8(2)11-9/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 3-(5-methylfuran-2-yl)butanal?
3-(5-methylfuran-2-yl)butanal has a molecular weight of 152.19 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methylfuran-2-yl)butanal is sourced from PubChem (CID 3578033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).