6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde

C14H16O3 — CID 130437597

IUPAC6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde
SMILESCOC1=C(C=O)C=CC2=C(C=CC(C)(C)O2)C1
InChIInChI=1S/C14H16O3/c1-14(2)7-6-10-8-13(16-3)11(9-15)4-5-12(10)17-14/h4-7,9H,8H2,1-3H3
InChIKeyUBTAZVCGHYQIER-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.66
Rot. Bonds2

About 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde

6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde (PubChem CID 130437597) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde.

Molecular Properties

Compound Name6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde
PubChem CID130437597
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde
SMILESCOC1=C(C=O)C=CC2=C(C=CC(C)(C)O2)C1
InChIInChI=1S/C14H16O3/c1-14(2)7-6-10-8-13(16-3)11(9-15)4-5-12(10)17-14/h4-7,9H,8H2,1-3H3
InChIKeyUBTAZVCGHYQIER-UHFFFAOYSA-N
XLogP2.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.66
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-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde?
The IUPAC name of 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde (CID 130437597) is 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde.
What is the SMILES notation for 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde?
The canonical SMILES for 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde is COC1=C(C=O)C=CC2=C(C=CC(C)(C)O2)C1.
What is the InChIKey of 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde?
The InChIKey is UBTAZVCGHYQIER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-14(2)7-6-10-8-13(16-3)11(9-15)4-5-12(10)17-14/h4-7,9H,8H2,1-3H3.
What are the key properties of 6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde?
6-methoxy-2,2-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde has a molecular weight of 232.28 g/mol, XLogP of 2.66, 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-dimethyl-5H-cyclohepta[b]pyran-7-carbaldehyde is sourced from PubChem (CID 130437597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).