[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate

C42H82O7 — CID 10122822

IUPAC[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H82O7/c1-37(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(45)48-35-39(43)33-47-34-40(44)36-49-42(46)32-28-24-20-16-12-8-6-10-14-18-22-26-30-38(3)4/h37-40,43-44H,5-36H2,1-4H3
InChIKeyLDDUCKDUDZVHLN-UHFFFAOYSA-N
MW699.11 g/mol
LogP11.05
Rot. Bonds38

About [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate

[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate (PubChem CID 10122822) has the molecular formula C42H82O7 and a molecular weight of 699.11 g/mol. Its IUPAC name is [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate.

Molecular Properties

Compound Name[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate
PubChem CID10122822
Molecular FormulaC42H82O7
Molecular Weight699.11 g/mol
Exact Mass698.61
IUPAC Name[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C42H82O7/c1-37(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(45)48-35-39(43)33-47-34-40(44)36-49-42(46)32-28-24-20-16-12-8-6-10-14-18-22-26-30-38(3)4/h37-40,43-44H,5-36H2,1-4H3
InChIKeyLDDUCKDUDZVHLN-UHFFFAOYSA-N
XLogP11.05
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds38
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.11
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate?
The IUPAC name of [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate (CID 10122822) is [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate.
What is the SMILES notation for [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate?
The canonical SMILES for [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate is CC(C)CCCCCCCCCCCCCCC(=O)OCC(O)COCC(O)COC(=O)CCCCCCCCCCCCCCC(C)C.
What is the InChIKey of [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate?
The InChIKey is LDDUCKDUDZVHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H82O7/c1-37(2)29-25-21-17-13-9-5-7-11-15-19-23-27-31-41(45)48-35-39(43)33-47-34-40(44)36-49-42(46)32-28-24-20-16-12-8-6-10-14-18-22-26-30-38(3)4/h37-40,43-44H,5-36H2,1-4H3.
What are the key properties of [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate?
[2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate has a molecular weight of 699.11 g/mol, XLogP of 11.05, 38 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[2-hydroxy-3-(16-methylheptadecanoyloxy)propoxy]propyl] 16-methylheptadecanoate is sourced from PubChem (CID 10122822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).