2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde

C11H12O3 — CID 11446839

IUPAC2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde
SMILESCC1(C)OCc2cc(C=O)ccc2O1
InChIInChI=1S/C11H12O3/c1-11(2)13-7-9-5-8(6-12)3-4-10(9)14-11/h3-6H,7H2,1-2H3
InChIKeyKNGWEAQJZJKFLI-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.14
Rot. Bonds1

About 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde

2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde (PubChem CID 11446839) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde.

Molecular Properties

Compound Name2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde
PubChem CID11446839
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde
SMILESCC1(C)OCc2cc(C=O)ccc2O1
InChIInChI=1S/C11H12O3/c1-11(2)13-7-9-5-8(6-12)3-4-10(9)14-11/h3-6H,7H2,1-2H3
InChIKeyKNGWEAQJZJKFLI-UHFFFAOYSA-N
XLogP2.14
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethoxybenzaldehyde
CID 24834
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
4-Phenoxybenzaldehyde
CID 66139
Benzaldehyde, 4-(acetyloxy)-
CID 70144
4-Isopropoxybenzaldehyde
CID 250077
Demethoxyencecalin
CID 177040
1-(4-Methoxy-3-methylphenyl)ethan-1-one
CID 24806
4-Propoxybenzaldehyde
CID 79812
Benzaldehyde, 4-(phenylmethoxy)-
CID 78109
1-(4-Methoxy-3-(methoxymethyl)phenyl)ethan-1-one
CID 2525930
3-Formyl-6-methylchromone
CID 688709
4-(Allyloxy)benzaldehyde
CID 95942

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde?
The IUPAC name of 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde (CID 11446839) is 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde.
What is the SMILES notation for 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde?
The canonical SMILES for 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde is CC1(C)OCc2cc(C=O)ccc2O1.
What is the InChIKey of 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde?
The InChIKey is KNGWEAQJZJKFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-11(2)13-7-9-5-8(6-12)3-4-10(9)14-11/h3-6H,7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde?
2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde has a molecular weight of 192.21 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4H-1,3-benzodioxine-6-carbaldehyde is sourced from PubChem (CID 11446839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).