2-decoxy-2-tridecyl-1,3-dioxan-5-one

C27H52O4 — CID 68854407

IUPAC2-decoxy-2-tridecyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC1(OCCCCCCCCCC)OCC(=O)CO1
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-27(30-24-26(28)25-31-27)29-23-21-19-17-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKeyFPSYDNYXTBBGAC-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.11
Rot. Bonds22

About 2-decoxy-2-tridecyl-1,3-dioxan-5-one

2-decoxy-2-tridecyl-1,3-dioxan-5-one (PubChem CID 68854407) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 2-decoxy-2-tridecyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name2-decoxy-2-tridecyl-1,3-dioxan-5-one
PubChem CID68854407
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name2-decoxy-2-tridecyl-1,3-dioxan-5-one
SMILESCCCCCCCCCCCCCC1(OCCCCCCCCCC)OCC(=O)CO1
InChIInChI=1S/C27H52O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-27(30-24-26(28)25-31-27)29-23-21-19-17-12-10-8-6-4-2/h3-25H2,1-2H3
InChIKeyFPSYDNYXTBBGAC-UHFFFAOYSA-N
XLogP8.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.11
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

2-[2-(dimethylamino)ethoxy]-2-tridecyl-1,3-dioxan-5-one
CID 68852721
2-heptadecyl-2-propan-2-yloxy-1,3-dioxan-5-one
CID 68968818
2-dodecoxy-2-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-dioxan-5-one
CID 68852515
2-(3-pentyldioxiran-3-yl)oxyethanol
CID 88713180
2-heptyl-2-octyl-1,3-dioxolane
CID 89440490
2-dodecyl-2-heptyl-1,3-dioxolane
CID 89440443
2-ethoxy-2-methyl-1,3-dioxan-5-one
CID 25205700
3-hexadecoxy-3-hydroxy-4,4-dimethyloxolan-2-one
CID 67238185
2-heptoxy-2-(2-nitrophenyl)-1,3-dioxolane
CID 67422667
(3-heptadecyldioxiran-3-yl)oxysilane
CID 173121350
2-methyl-2-nonyl-1,3-dioxolane
CID 10013506
2-heptyl-2-(2-heptyloxan-2-yl)oxyoxane
CID 141006538

Frequently Asked Questions

What is the IUPAC name of 2-decoxy-2-tridecyl-1,3-dioxan-5-one?
The IUPAC name of 2-decoxy-2-tridecyl-1,3-dioxan-5-one (CID 68854407) is 2-decoxy-2-tridecyl-1,3-dioxan-5-one.
What is the SMILES notation for 2-decoxy-2-tridecyl-1,3-dioxan-5-one?
The canonical SMILES for 2-decoxy-2-tridecyl-1,3-dioxan-5-one is CCCCCCCCCCCCCC1(OCCCCCCCCCC)OCC(=O)CO1.
What is the InChIKey of 2-decoxy-2-tridecyl-1,3-dioxan-5-one?
The InChIKey is FPSYDNYXTBBGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-3-5-7-9-11-13-14-15-16-18-20-22-27(30-24-26(28)25-31-27)29-23-21-19-17-12-10-8-6-4-2/h3-25H2,1-2H3.
What are the key properties of 2-decoxy-2-tridecyl-1,3-dioxan-5-one?
2-decoxy-2-tridecyl-1,3-dioxan-5-one has a molecular weight of 440.71 g/mol, XLogP of 8.11, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decoxy-2-tridecyl-1,3-dioxan-5-one is sourced from PubChem (CID 68854407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).