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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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).