4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde

C12H14O4 — CID 143210599

IUPAC4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde
SMILESCOC1=CC(C=O)C=CC2=C1OC(C)(C)O2
InChIInChI=1S/C12H14O4/c1-12(2)15-9-5-4-8(7-13)6-10(14-3)11(9)16-12/h4-8H,1-3H3
InChIKeyCNFAKYZMQQGGBU-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.90
Rot. Bonds2

About 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde

4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde (PubChem CID 143210599) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde.

Molecular Properties

Compound Name4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde
PubChem CID143210599
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde
SMILESCOC1=CC(C=O)C=CC2=C1OC(C)(C)O2
InChIInChI=1S/C12H14O4/c1-12(2)15-9-5-4-8(7-13)6-10(14-3)11(9)16-12/h4-8H,1-3H3
InChIKeyCNFAKYZMQQGGBU-UHFFFAOYSA-N
XLogP1.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6H-cyclohepta[d][1,3]dioxole-6-carboxylate
CID 11171802
ethyl 5H-cyclohepta[d][1,3]dioxole-5-carboxylate
CID 14940746
ethyl 2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carboxylate
CID 166447959

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde?
The IUPAC name of 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde (CID 143210599) is 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde.
What is the SMILES notation for 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde?
The canonical SMILES for 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde is COC1=CC(C=O)C=CC2=C1OC(C)(C)O2.
What is the InChIKey of 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde?
The InChIKey is CNFAKYZMQQGGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-12(2)15-9-5-4-8(7-13)6-10(14-3)11(9)16-12/h4-8H,1-3H3.
What are the key properties of 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde?
4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde has a molecular weight of 222.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2,2-dimethyl-6H-cyclohepta[d][1,3]dioxole-6-carbaldehyde is sourced from PubChem (CID 143210599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).