8-methoxy-2,2-dimethylchromene-6-carbaldehyde

C13H14O3 — CID 13248419

IUPAC8-methoxy-2,2-dimethylchromene-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C13H14O3/c1-13(2)5-4-10-6-9(8-14)7-11(15-3)12(10)16-13/h4-8H,1-3H3
InChIKeyIRMONAYMIVIKDK-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.69
Rot. Bonds2

About 8-methoxy-2,2-dimethylchromene-6-carbaldehyde

8-methoxy-2,2-dimethylchromene-6-carbaldehyde (PubChem CID 13248419) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 8-methoxy-2,2-dimethylchromene-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-2,2-dimethylchromene-6-carbaldehyde
PubChem CID13248419
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name8-methoxy-2,2-dimethylchromene-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C)(C)C=C2
InChIInChI=1S/C13H14O3/c1-13(2)5-4-10-6-9(8-14)7-11(15-3)12(10)16-13/h4-8H,1-3H3
InChIKeyIRMONAYMIVIKDK-UHFFFAOYSA-N
XLogP2.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-methoxy-2,2-dimethylchromene-6-carbaldehyde 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 8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
The IUPAC name of 8-methoxy-2,2-dimethylchromene-6-carbaldehyde (CID 13248419) is 8-methoxy-2,2-dimethylchromene-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
The canonical SMILES for 8-methoxy-2,2-dimethylchromene-6-carbaldehyde is COc1cc(C=O)cc2c1OC(C)(C)C=C2.
What is the InChIKey of 8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
The InChIKey is IRMONAYMIVIKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2)5-4-10-6-9(8-14)7-11(15-3)12(10)16-13/h4-8H,1-3H3.
What are the key properties of 8-methoxy-2,2-dimethylchromene-6-carbaldehyde?
8-methoxy-2,2-dimethylchromene-6-carbaldehyde has a molecular weight of 218.25 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2,2-dimethylchromene-6-carbaldehyde is sourced from PubChem (CID 13248419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).