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

C13H14O3 — CID 101088559

IUPAC6-methoxy-2,2-dimethylchromene-8-carbaldehyde
SMILESCOc1cc(C=O)c2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C13H14O3/c1-13(2)5-4-9-6-11(15-3)7-10(8-14)12(9)16-13/h4-8H,1-3H3
InChIKeyQBZFDVQBWDBCQL-UHFFFAOYSA-N
MW218.25 g/mol
LogP2.69
Rot. Bonds2

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

6-methoxy-2,2-dimethylchromene-8-carbaldehyde (PubChem CID 101088559) has the molecular formula C13H14O3 and a molecular weight of 218.25 g/mol. Its IUPAC name is 6-methoxy-2,2-dimethylchromene-8-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-2,2-dimethylchromene-8-carbaldehyde
PubChem CID101088559
Molecular FormulaC13H14O3
Molecular Weight218.25 g/mol
Exact Mass218.09
IUPAC Name6-methoxy-2,2-dimethylchromene-8-carbaldehyde
SMILESCOc1cc(C=O)c2c(c1)C=CC(C)(C)O2
InChIInChI=1S/C13H14O3/c1-13(2)5-4-9-6-11(15-3)7-10(8-14)12(9)16-13/h4-8H,1-3H3
InChIKeyQBZFDVQBWDBCQL-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'}

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,2-dimethylchromene-8-carbaldehyde?
The IUPAC name of 6-methoxy-2,2-dimethylchromene-8-carbaldehyde (CID 101088559) is 6-methoxy-2,2-dimethylchromene-8-carbaldehyde.
What is the SMILES notation for 6-methoxy-2,2-dimethylchromene-8-carbaldehyde?
The canonical SMILES for 6-methoxy-2,2-dimethylchromene-8-carbaldehyde is COc1cc(C=O)c2c(c1)C=CC(C)(C)O2.
What is the InChIKey of 6-methoxy-2,2-dimethylchromene-8-carbaldehyde?
The InChIKey is QBZFDVQBWDBCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3/c1-13(2)5-4-9-6-11(15-3)7-10(8-14)12(9)16-13/h4-8H,1-3H3.
What are the key properties of 6-methoxy-2,2-dimethylchromene-8-carbaldehyde?
6-methoxy-2,2-dimethylchromene-8-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 6-methoxy-2,2-dimethylchromene-8-carbaldehyde is sourced from PubChem (CID 101088559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).