2-(1,4-dioxan-2-yl)terephthalaldehyde

C12H12O4 — CID 139816650

IUPAC2-(1,4-dioxan-2-yl)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(C2COCCO2)c1
InChIInChI=1S/C12H12O4/c13-6-9-1-2-10(7-14)11(5-9)12-8-15-3-4-16-12/h1-2,5-7,12H,3-4,8H2
InChIKeyZYDNUPHIRZMDKT-UHFFFAOYSA-N
MW220.22 g/mol
LogP1.40
Rot. Bonds3

About 2-(1,4-dioxan-2-yl)terephthalaldehyde

2-(1,4-dioxan-2-yl)terephthalaldehyde (PubChem CID 139816650) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)terephthalaldehyde.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)terephthalaldehyde
PubChem CID139816650
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-(1,4-dioxan-2-yl)terephthalaldehyde
SMILESO=Cc1ccc(C=O)c(C2COCCO2)c1
InChIInChI=1S/C12H12O4/c13-6-9-1-2-10(7-14)11(5-9)12-8-15-3-4-16-12/h1-2,5-7,12H,3-4,8H2
InChIKeyZYDNUPHIRZMDKT-UHFFFAOYSA-N
XLogP1.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 51.40
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

4-[[2-(1,4-dioxan-2-yl)phenyl]methoxy]benzaldehyde
CID 57181740
2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde
CID 175259315
4-hydroxy-3-(oxolan-2-yl)benzaldehyde
CID 91664714
4-(1,3-dioxolan-2-yl)-3-fluorobenzaldehyde
CID 59255459
[4-(1,4-dioxan-2-yl)quinolin-2-yl]methyl formate
CID 175310261
2-anthracen-1-yl-1,4-dioxane
CID 87717766
2-[2-(1,4-dioxan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121207226
2-[2-[(2R)-1,4-dioxan-2-yl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 129322956
8-(1,4-dioxan-2-yl)-9-fluoro-5,11-dihydropyrido[3,2-c][1,5]benzodiazepine-6-carbaldehyde
CID 155072539
1,4-dioxane;6-hydroxynaphthalene-2-carbaldehyde
CID 88868066
1-(1,4-dioxan-2-ylmethyl)-2-(5-methyl-6-oxo-1H-pyridin-3-yl)benzimidazole-5-carbaldehyde
CID 137029125
3-chloro-4-(oxan-4-yl)benzaldehyde
CID 83839551

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)terephthalaldehyde?
The IUPAC name of 2-(1,4-dioxan-2-yl)terephthalaldehyde (CID 139816650) is 2-(1,4-dioxan-2-yl)terephthalaldehyde.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)terephthalaldehyde?
The canonical SMILES for 2-(1,4-dioxan-2-yl)terephthalaldehyde is O=Cc1ccc(C=O)c(C2COCCO2)c1.
What is the InChIKey of 2-(1,4-dioxan-2-yl)terephthalaldehyde?
The InChIKey is ZYDNUPHIRZMDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c13-6-9-1-2-10(7-14)11(5-9)12-8-15-3-4-16-12/h1-2,5-7,12H,3-4,8H2.
What are the key properties of 2-(1,4-dioxan-2-yl)terephthalaldehyde?
2-(1,4-dioxan-2-yl)terephthalaldehyde has a molecular weight of 220.22 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)terephthalaldehyde is sourced from PubChem (CID 139816650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).