3-(2,5-dimethyl-3-oxofuran-2-yl)propanal

C9H12O3 — CID 146018830

IUPAC3-(2,5-dimethyl-3-oxofuran-2-yl)propanal
SMILESCC1=CC(=O)C(C)(CCC=O)O1
InChIInChI=1S/C9H12O3/c1-7-6-8(11)9(2,12-7)4-3-5-10/h5-6H,3-4H2,1-2H3
InChIKeyZZLDOPSNDNCSCL-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.23
Rot. Bonds3

About 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal

3-(2,5-dimethyl-3-oxofuran-2-yl)propanal (PubChem CID 146018830) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal.

Molecular Properties

Compound Name3-(2,5-dimethyl-3-oxofuran-2-yl)propanal
PubChem CID146018830
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name3-(2,5-dimethyl-3-oxofuran-2-yl)propanal
SMILESCC1=CC(=O)C(C)(CCC=O)O1
InChIInChI=1S/C9H12O3/c1-7-6-8(11)9(2,12-7)4-3-5-10/h5-6H,3-4H2,1-2H3
InChIKeyZZLDOPSNDNCSCL-UHFFFAOYSA-N
XLogP1.23
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-Dimethyl-2-(3-oxobutyl)furan-3-one
CID 15273947

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal?
The IUPAC name of 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal (CID 146018830) is 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal.
What is the SMILES notation for 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal?
The canonical SMILES for 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal is CC1=CC(=O)C(C)(CCC=O)O1.
What is the InChIKey of 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal?
The InChIKey is ZZLDOPSNDNCSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-7-6-8(11)9(2,12-7)4-3-5-10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal?
3-(2,5-dimethyl-3-oxofuran-2-yl)propanal has a molecular weight of 168.19 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethyl-3-oxofuran-2-yl)propanal is sourced from PubChem (CID 146018830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).