3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde

C21H24O4 — CID 143796681

IUPAC3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde
SMILESCc1cc(OCC2COC(C)(C)OC2)ccc1-c1cccc(C=O)c1
InChIInChI=1S/C21H24O4/c1-15-9-19(23-12-17-13-24-21(2,3)25-14-17)7-8-20(15)18-6-4-5-16(10-18)11-22/h4-11,17H,12-14H2,1-3H3
InChIKeyXQPIZRRAUOHJPY-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.25
Rot. Bonds5

About 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde

3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde (PubChem CID 143796681) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde.

Molecular Properties

Compound Name3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde
PubChem CID143796681
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde
SMILESCc1cc(OCC2COC(C)(C)OC2)ccc1-c1cccc(C=O)c1
InChIInChI=1S/C21H24O4/c1-15-9-19(23-12-17-13-24-21(2,3)25-14-17)7-8-20(15)18-6-4-5-16(10-18)11-22/h4-11,17H,12-14H2,1-3H3
InChIKeyXQPIZRRAUOHJPY-UHFFFAOYSA-N
XLogP4.25
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.25
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 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde?
The IUPAC name of 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde (CID 143796681) is 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde.
What is the SMILES notation for 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde?
The canonical SMILES for 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde is Cc1cc(OCC2COC(C)(C)OC2)ccc1-c1cccc(C=O)c1.
What is the InChIKey of 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde?
The InChIKey is XQPIZRRAUOHJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-15-9-19(23-12-17-13-24-21(2,3)25-14-17)7-8-20(15)18-6-4-5-16(10-18)11-22/h4-11,17H,12-14H2,1-3H3.
What are the key properties of 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde?
3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde has a molecular weight of 340.42 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,2-dimethyl-1,3-dioxan-5-yl)methoxy]-2-methylphenyl]benzaldehyde is sourced from PubChem (CID 143796681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).