3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde

C12H14O3 — CID 91416344

IUPAC3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde
SMILESCc1c(C=O)cccc1C1OCCCO1
InChIInChI=1S/C12H14O3/c1-9-10(8-13)4-2-5-11(9)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyAJGNCJPWKADONK-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.24
Rot. Bonds2

About 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde

3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde (PubChem CID 91416344) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde.

Molecular Properties

Compound Name3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde
PubChem CID91416344
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde
SMILESCc1c(C=O)cccc1C1OCCCO1
InChIInChI=1S/C12H14O3/c1-9-10(8-13)4-2-5-11(9)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7H2,1H3
InChIKeyAJGNCJPWKADONK-UHFFFAOYSA-N
XLogP2.24
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.24
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

2-bromo-3-(1,3-dioxolan-2-yl)benzaldehyde
CID 58404053
3-cyclohexyl-2-methylbenzaldehyde
CID 15107628
3-fluoro-2-(1-fluoroethyl)benzaldehyde;2-[3-fluoro-2-(1-fluoroethyl)phenyl]-1,3-dioxolane
CID 163580728
2-methyl-3-(oxiran-2-ylmethoxy)benzaldehyde
CID 91239700
6-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carbaldehyde
CID 82402915
3-(3-formyl-2-methylphenyl)-2-methylbenzaldehyde
CID 86188059
10-[2-(1,3-dioxan-2-yl)-6-methylphenyl]-9H-acridine
CID 102051460
4-methyl-1-oxo-3H-2-benzofuran-5-carbaldehyde
CID 118174393
3-fluoro-2-(2,2,2-trifluoroethyl)benzaldehyde;2-[3-fluoro-2-(2,2,2-trifluoroethyl)phenyl]-1,3-dioxolane
CID 163530906
2-(4-bromo-2-chloro-3-methylphenyl)-1,3-dioxane
CID 137498901
5-methyl-3,4-dihydro-2H-chromene-6-carbaldehyde
CID 139659158
2,3-dimethylbenzaldehyde;hydrazine
CID 158628869

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde?
The IUPAC name of 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde (CID 91416344) is 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde.
What is the SMILES notation for 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde?
The canonical SMILES for 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde is Cc1c(C=O)cccc1C1OCCCO1.
What is the InChIKey of 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde?
The InChIKey is AJGNCJPWKADONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-10(8-13)4-2-5-11(9)12-14-6-3-7-15-12/h2,4-5,8,12H,3,6-7H2,1H3.
What are the key properties of 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde?
3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde has a molecular weight of 206.24 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxan-2-yl)-2-methylbenzaldehyde is sourced from PubChem (CID 91416344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).