2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal

C10H10O3 — CID 53427409

IUPAC2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal
SMILESCC(C=O)=Cc1cc(C)cc(=O)o1
InChIInChI=1S/C10H10O3/c1-7-3-9(4-8(2)6-11)13-10(12)5-7/h3-6H,1-2H3
InChIKeyFGHROQDRTKFWRZ-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.55
Rot. Bonds2

About 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal

2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal (PubChem CID 53427409) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal.

Molecular Properties

Compound Name2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal
PubChem CID53427409
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal
SMILESCC(C=O)=Cc1cc(C)cc(=O)o1
InChIInChI=1S/C10H10O3/c1-7-3-9(4-8(2)6-11)13-10(12)5-7/h3-6H,1-2H3
InChIKeyFGHROQDRTKFWRZ-UHFFFAOYSA-N
XLogP1.55
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal 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 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal?
The IUPAC name of 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal (CID 53427409) is 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal.
What is the SMILES notation for 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal?
The canonical SMILES for 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal is CC(C=O)=Cc1cc(C)cc(=O)o1.
What is the InChIKey of 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal?
The InChIKey is FGHROQDRTKFWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-7-3-9(4-8(2)6-11)13-10(12)5-7/h3-6H,1-2H3.
What are the key properties of 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal?
2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal has a molecular weight of 178.19 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(4-methyl-6-oxopyran-2-yl)prop-2-enal is sourced from PubChem (CID 53427409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).