6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C37H68O11 — CID 138312645

IUPAC6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H68O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)45-27-29(28-46-37-34(42)32(40)33(41)35(48-37)36(43)44)47-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-35,37,40-42H,3-28H2,1-2H3,(H,43,44)
InChIKeyZGQZPOKSIACWHH-UHFFFAOYSA-N
MW688.94 g/mol
LogP6.75
Rot. Bonds31

About 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 138312645) has the molecular formula C37H68O11 and a molecular weight of 688.94 g/mol. Its IUPAC name is 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID138312645
Molecular FormulaC37H68O11
Molecular Weight688.94 g/mol
Exact Mass688.48
IUPAC Name6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC
InChIInChI=1S/C37H68O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)45-27-29(28-46-37-34(42)32(40)33(41)35(48-37)36(43)44)47-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-35,37,40-42H,3-28H2,1-2H3,(H,43,44)
InChIKeyZGQZPOKSIACWHH-UHFFFAOYSA-N
XLogP6.75
TPSA169.05 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 138312645) is 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCCCCCCCCCCC(=O)OCC(COC1OC(C(=O)O)C(O)C(O)C1O)OC(=O)CCCCCCCCCCCCC.
What is the InChIKey of 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is ZGQZPOKSIACWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H68O11/c1-3-5-7-9-11-13-15-17-19-21-23-25-30(38)45-27-29(28-46-37-34(42)32(40)33(41)35(48-37)36(43)44)47-31(39)26-24-22-20-18-16-14-12-10-8-6-4-2/h29,32-35,37,40-42H,3-28H2,1-2H3,(H,43,44).
What are the key properties of 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 688.94 g/mol, XLogP of 6.75, 31 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,3-di(tetradecanoyloxy)propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 138312645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).