2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid

C57H104O13 — CID 58100345

IUPAC2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)OC(C(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC
InChIInChI=1S/C57H104O13/c1-6-10-14-18-22-26-30-34-38-42-48(58)67-52(54(56(62)63)69-50(60)44-40-36-32-28-24-20-16-12-8-3)53(68-49(59)43-39-35-31-27-23-19-15-11-7-2)55(57(64)66-47-46-65-5)70-51(61)45-41-37-33-29-25-21-17-13-9-4/h52-55H,6-47H2,1-5H3,(H,62,63)
InChIKeyFLQCHDZOELJDHE-UHFFFAOYSA-N
MW997.45 g/mol
LogP14.59
Rot. Bonds52

About 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid

2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid (PubChem CID 58100345) has the molecular formula C57H104O13 and a molecular weight of 997.45 g/mol. Its IUPAC name is 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid.

Molecular Properties

Compound Name2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid
PubChem CID58100345
Molecular FormulaC57H104O13
Molecular Weight997.45 g/mol
Exact Mass996.75
IUPAC Name2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid
SMILESCCCCCCCCCCCC(=O)OC(C(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC
InChIInChI=1S/C57H104O13/c1-6-10-14-18-22-26-30-34-38-42-48(58)67-52(54(56(62)63)69-50(60)44-40-36-32-28-24-20-16-12-8-3)53(68-49(59)43-39-35-31-27-23-19-15-11-7-2)55(57(64)66-47-46-65-5)70-51(61)45-41-37-33-29-25-21-17-13-9-4/h52-55H,6-47H2,1-5H3,(H,62,63)
InChIKeyFLQCHDZOELJDHE-UHFFFAOYSA-N
XLogP14.59
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds52
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500997.45
LogP ≤ 514.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
The IUPAC name of 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid (CID 58100345) is 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid.
What is the SMILES notation for 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
The canonical SMILES for 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid is CCCCCCCCCCCC(=O)OC(C(=O)O)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(OC(=O)CCCCCCCCCCC)C(=O)OCCOC.
What is the InChIKey of 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
The InChIKey is FLQCHDZOELJDHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H104O13/c1-6-10-14-18-22-26-30-34-38-42-48(58)67-52(54(56(62)63)69-50(60)44-40-36-32-28-24-20-16-12-8-3)53(68-49(59)43-39-35-31-27-23-19-15-11-7-2)55(57(64)66-47-46-65-5)70-51(61)45-41-37-33-29-25-21-17-13-9-4/h52-55H,6-47H2,1-5H3,(H,62,63).
What are the key properties of 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid?
2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid has a molecular weight of 997.45 g/mol, XLogP of 14.59, 52 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetra(dodecanoyloxy)-6-(2-methoxyethoxy)-6-oxohexanoic acid is sourced from PubChem (CID 58100345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).