2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde

C12H14O3 — CID 175259315

IUPAC2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde
SMILESCc1cccc(C2COCCO2)c1C=O
InChIInChI=1S/C12H14O3/c1-9-3-2-4-10(11(9)7-13)12-8-14-5-6-15-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyYVVKIGKICGYSMH-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.90
Rot. Bonds2

About 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde

2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde (PubChem CID 175259315) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde
PubChem CID175259315
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde
SMILESCc1cccc(C2COCCO2)c1C=O
InChIInChI=1S/C12H14O3/c1-9-3-2-4-10(11(9)7-13)12-8-14-5-6-15-12/h2-4,7,12H,5-6,8H2,1H3
InChIKeyYVVKIGKICGYSMH-UHFFFAOYSA-N
XLogP1.90
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 ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-6-methylbenzaldehyde?
The IUPAC name of 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde (CID 175259315) is 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde is Cc1cccc(C2COCCO2)c1C=O.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde?
The InChIKey is YVVKIGKICGYSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-9-3-2-4-10(11(9)7-13)12-8-14-5-6-15-12/h2-4,7,12H,5-6,8H2,1H3.
What are the key properties of 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde?
2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde has a molecular weight of 206.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-6-methylbenzaldehyde is sourced from PubChem (CID 175259315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).