4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde

C13H16O3 — CID 14827744

IUPAC4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde
SMILESCC1(C)COC(c2ccc(C=O)cc2)OC1
InChIInChI=1S/C13H16O3/c1-13(2)8-15-12(16-9-13)11-5-3-10(7-14)4-6-11/h3-7,12H,8-9H2,1-2H3
InChIKeyMPTODIKBGJACHZ-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.57
Rot. Bonds2

About 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde

4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde (PubChem CID 14827744) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde
PubChem CID14827744
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde
SMILESCC1(C)COC(c2ccc(C=O)cc2)OC1
InChIInChI=1S/C13H16O3/c1-13(2)8-15-12(16-9-13)11-5-3-10(7-14)4-6-11/h3-7,12H,8-9H2,1-2H3
InChIKeyMPTODIKBGJACHZ-UHFFFAOYSA-N
XLogP2.57
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.57
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-[4-[(1E,3E,5E,7E)-8-[4-(5,5-dimethyl-1,3-dioxan-2-yl)phenyl]octa-1,3,5,7-tetraenyl]phenyl]-5,5-dimethyl-1,3-dioxane
CID 10528957
[2-[4-[5,5-bis(hydroxymethyl)-1,3-dioxan-2-yl]phenyl]-5-(hydroxymethyl)-1,3-dioxan-5-yl]methanol;2,2-bis(hydroxymethyl)propane-1,3-diol;terephthalaldehyde
CID 161409597
2-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-dioxane;4-methoxy-3-methylsulfanylbenzaldehyde
CID 87318667
2,2-bis(hydroxymethyl)propane-1,3-diol;hydron;[5-(hydroxymethyl)-2-(4-methylphenyl)-1,3-dioxan-5-yl]methanol;4-methylbenzaldehyde
CID 160863528
2-(4-ethoxyphenyl)-5,5-dimethyl-1,3-dioxane
CID 70936321
5,5-dimethyl-2-(4-methylphenyl)-1,3-dioxepane
CID 139546677
4-(5,5-dimethyl-1,3-dioxan-2-yl)naphthalene-1-carbaldehyde
CID 22999173
2-(3-isocyanatophenyl)-5,5-dimethyl-1,3-dioxane
CID 169355560
(4R)-5,5-dimethyl-2-phenyl-1,3-dioxane-4-carbaldehyde
CID 86628866
1-[5-methyl-2-(4-methylphenyl)-1,3-dioxan-5-yl]ethanone
CID 13103206
4-[(6R,7R,8R)-7,8-dihydroxy-6-methoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-2-yl]benzaldehyde
CID 102174408
6-(5,5-dimethyl-1,3-dioxan-2-yl)quinolin-2-amine
CID 10400290

Frequently Asked Questions

What is the IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde?
The IUPAC name of 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde (CID 14827744) is 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde.
What is the SMILES notation for 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde?
The canonical SMILES for 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde is CC1(C)COC(c2ccc(C=O)cc2)OC1.
What is the InChIKey of 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde?
The InChIKey is MPTODIKBGJACHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-13(2)8-15-12(16-9-13)11-5-3-10(7-14)4-6-11/h3-7,12H,8-9H2,1-2H3.
What are the key properties of 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde?
4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde has a molecular weight of 220.27 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,5-dimethyl-1,3-dioxan-2-yl)benzaldehyde is sourced from PubChem (CID 14827744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).