5-(3-methylbutanoyl)furan-2-carbaldehyde

C10H12O3 — CID 84718349

IUPAC5-(3-methylbutanoyl)furan-2-carbaldehyde
SMILESCC(C)CC(=O)c1ccc(C=O)o1
InChIInChI=1S/C10H12O3/c1-7(2)5-9(12)10-4-3-8(6-11)13-10/h3-4,6-7H,5H2,1-2H3
InChIKeyPWRZYHAYKJSFOW-UHFFFAOYSA-N
MW180.20 g/mol
LogP2.32
Rot. Bonds4

About 5-(3-methylbutanoyl)furan-2-carbaldehyde

5-(3-methylbutanoyl)furan-2-carbaldehyde (PubChem CID 84718349) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 5-(3-methylbutanoyl)furan-2-carbaldehyde.

Molecular Properties

Compound Name5-(3-methylbutanoyl)furan-2-carbaldehyde
PubChem CID84718349
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name5-(3-methylbutanoyl)furan-2-carbaldehyde
SMILESCC(C)CC(=O)c1ccc(C=O)o1
InChIInChI=1S/C10H12O3/c1-7(2)5-9(12)10-4-3-8(6-11)13-10/h3-4,6-7H,5H2,1-2H3
InChIKeyPWRZYHAYKJSFOW-UHFFFAOYSA-N
XLogP2.32
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-methylbutanoyl)furan-2-carbaldehyde?
The IUPAC name of 5-(3-methylbutanoyl)furan-2-carbaldehyde (CID 84718349) is 5-(3-methylbutanoyl)furan-2-carbaldehyde.
What is the SMILES notation for 5-(3-methylbutanoyl)furan-2-carbaldehyde?
The canonical SMILES for 5-(3-methylbutanoyl)furan-2-carbaldehyde is CC(C)CC(=O)c1ccc(C=O)o1.
What is the InChIKey of 5-(3-methylbutanoyl)furan-2-carbaldehyde?
The InChIKey is PWRZYHAYKJSFOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-7(2)5-9(12)10-4-3-8(6-11)13-10/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 5-(3-methylbutanoyl)furan-2-carbaldehyde?
5-(3-methylbutanoyl)furan-2-carbaldehyde has a molecular weight of 180.20 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methylbutanoyl)furan-2-carbaldehyde is sourced from PubChem (CID 84718349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).