2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde

C13H16O4 — CID 46205096

IUPAC2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde
SMILESCOc1ccc(C2(CC=O)OCCCO2)cc1
InChIInChI=1S/C13H16O4/c1-15-12-5-3-11(4-6-12)13(7-8-14)16-9-2-10-17-13/h3-6,8H,2,7,9-10H2,1H3
InChIKeyWVZJLOYXZITNJK-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.87
Rot. Bonds4

About 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde

2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde (PubChem CID 46205096) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde
PubChem CID46205096
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde
SMILESCOc1ccc(C2(CC=O)OCCCO2)cc1
InChIInChI=1S/C13H16O4/c1-15-12-5-3-11(4-6-12)13(7-8-14)16-9-2-10-17-13/h3-6,8H,2,7,9-10H2,1H3
InChIKeyWVZJLOYXZITNJK-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.87
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

2-(4-chlorobutyl)-2-(4-methoxyphenyl)-1,3-dioxolane
CID 20547832
methyl 3-[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]propanoate
CID 69191493
1-(4-methoxyphenyl)cyclohexane-1-carbaldehyde
CID 23587235
(6R)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-6-[[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]methyl]piperidin-2-one
CID 46205097
[2-(4-methoxyphenyl)oxan-2-yl]silane
CID 123969847
1-[[2-(4-methoxyphenyl)-1,3-dioxolan-2-yl]methyl]-3-(2-methylpropylsulfanyl)urea
CID 88701938
[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
CID 79017767
2-ethyl-2-(4-methoxyphenyl)oxirane
CID 62772995
[2-(4-methoxyphenyl)oxetan-2-yl]methanol
CID 117258820
ethyl 2-(4-methoxyphenyl)oxane-2-carboxylate
CID 142504241
N-[[1-(4-methoxyphenyl)cyclopropyl]methyl]formamide
CID 110477111
2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]-2-methyloct-7-yn-3-one
CID 142257593

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde?
The IUPAC name of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde (CID 46205096) is 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde is COc1ccc(C2(CC=O)OCCCO2)cc1.
What is the InChIKey of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde?
The InChIKey is WVZJLOYXZITNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-15-12-5-3-11(4-6-12)13(7-8-14)16-9-2-10-17-13/h3-6,8H,2,7,9-10H2,1H3.
What are the key properties of 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde?
2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde has a molecular weight of 236.27 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxyphenyl)-1,3-dioxan-2-yl]acetaldehyde is sourced from PubChem (CID 46205096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).