5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane

C36H64O4 — CID 66990843

IUPAC5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane
SMILESCCCCCCCCCCCCOCc1cccc(C2OCC(COCCCCCCCCCCCC)CO2)c1
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-19-21-26-37-29-33-24-23-25-35(28-33)36-39-31-34(32-40-36)30-38-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,28,34,36H,3-22,26-27,29-32H2,1-2H3
InChIKeyCMOQFJNMIXPOHM-UHFFFAOYSA-N
MW560.90 g/mol
LogP10.72
Rot. Bonds27

About 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane

5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane (PubChem CID 66990843) has the molecular formula C36H64O4 and a molecular weight of 560.90 g/mol. Its IUPAC name is 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane.

Molecular Properties

Compound Name5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane
PubChem CID66990843
Molecular FormulaC36H64O4
Molecular Weight560.90 g/mol
Exact Mass560.48
IUPAC Name5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane
SMILESCCCCCCCCCCCCOCc1cccc(C2OCC(COCCCCCCCCCCCC)CO2)c1
InChIInChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-19-21-26-37-29-33-24-23-25-35(28-33)36-39-31-34(32-40-36)30-38-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,28,34,36H,3-22,26-27,29-32H2,1-2H3
InChIKeyCMOQFJNMIXPOHM-UHFFFAOYSA-N
XLogP10.72
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.90
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-(dodecoxymethyl)-2-phenyl-1,3-dioxolane
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5-decoxy-2-phenyl-1,3-dioxane
CID 15077847
N-[[3-(hexoxymethyl)phenyl]methyl]-2-methylpropan-2-amine
CID 63492481
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[3-(heptoxymethyl)phenyl]boronic acid
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2-hexadecoxyethoxymethylbenzene
CID 19965709
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-(2-heptoxyethoxy)ethoxymethylbenzene
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2-dodecoxyethoxymethylbenzene
CID 12857482

Frequently Asked Questions

What is the IUPAC name of 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane?
The IUPAC name of 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane (CID 66990843) is 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane.
What is the SMILES notation for 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane?
The canonical SMILES for 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane is CCCCCCCCCCCCOCc1cccc(C2OCC(COCCCCCCCCCCCC)CO2)c1.
What is the InChIKey of 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane?
The InChIKey is CMOQFJNMIXPOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O4/c1-3-5-7-9-11-13-15-17-19-21-26-37-29-33-24-23-25-35(28-33)36-39-31-34(32-40-36)30-38-27-22-20-18-16-14-12-10-8-6-4-2/h23-25,28,34,36H,3-22,26-27,29-32H2,1-2H3.
What are the key properties of 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane?
5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane has a molecular weight of 560.90 g/mol, XLogP of 10.72, 27 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dodecoxymethyl)-2-[3-(dodecoxymethyl)phenyl]-1,3-dioxane is sourced from PubChem (CID 66990843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).