1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate

C24H44O6 — CID 91708141

IUPAC1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C24H44O6/c1-3-5-6-7-8-9-10-11-12-13-17-29-22(25)15-14-16-23(26)30-20-24(4-2)18-27-21-28-19-24/h3-21H2,1-2H3
InChIKeyJINFSOZYMKAIBL-UHFFFAOYSA-N
MW428.61 g/mol
LogP5.56
Rot. Bonds18

About 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate

1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (PubChem CID 91708141) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.

Molecular Properties

Compound Name1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
PubChem CID91708141
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
SMILESCCCCCCCCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1
InChIInChI=1S/C24H44O6/c1-3-5-6-7-8-9-10-11-12-13-17-29-22(25)15-14-16-23(26)30-20-24(4-2)18-27-21-28-19-24/h3-21H2,1-2H3
InChIKeyJINFSOZYMKAIBL-UHFFFAOYSA-N
XLogP5.56
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate with MolForge

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Related Compounds

5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-propyl pentanedioate
CID 91708313
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] 1-O-heptyl benzene-1,4-dicarboxylate
CID 91738484
5-O-hexadecyl 1-O-octyl pentanedioate
CID 91709211
5-O-octyl 1-O-pentyl pentanedioate
CID 91708687
1-O-hexyl 5-O-tetradecyl pentanedioate
CID 91705533
1-O-hexyl 5-O-undecyl pentanedioate
CID 91705535
1-O-butyl 4-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] benzene-1,4-dicarboxylate
CID 91733742
dioctyl hexanedioate
CID 161382548
14-O-[14-[14-oxo-14-[14-[14-oxo-14-(14-tetradecanoyloxytetradecoxy)tetradecanoyl]oxytetradecoxy]tetradecanoyl]oxytetradecyl] 1-O-(14-tetradecanoyloxytetradecyl) tetradecanedioate
CID 102181696
diheptyl octadecanedioate
CID 87117426
dotriacontyl octadecanoate
CID 175696466

Frequently Asked Questions

What is the IUPAC name of 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The IUPAC name of 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate (CID 91708141) is 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate.
What is the SMILES notation for 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The canonical SMILES for 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is CCCCCCCCCCCCOC(=O)CCCC(=O)OCC1(CC)COCOC1.
What is the InChIKey of 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
The InChIKey is JINFSOZYMKAIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O6/c1-3-5-6-7-8-9-10-11-12-13-17-29-22(25)15-14-16-23(26)30-20-24(4-2)18-27-21-28-19-24/h3-21H2,1-2H3.
What are the key properties of 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate?
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate has a molecular weight of 428.61 g/mol, XLogP of 5.56, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate is sourced from PubChem (CID 91708141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).