5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid

C40H74O8 — CID 23322903

IUPAC5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC(=O)O
InChIInChI=1S/C40H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(43)46-34-36(48-40(45)33-29-30-37(41)42)35-47-39(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,41,42)
InChIKeyHHEWKQWDOFTKDJ-UHFFFAOYSA-N
MW683.02 g/mol
LogP11.20
Rot. Bonds37

About 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid

5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid (PubChem CID 23322903) has the molecular formula C40H74O8 and a molecular weight of 683.02 g/mol. Its IUPAC name is 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
PubChem CID23322903
Molecular FormulaC40H74O8
Molecular Weight683.02 g/mol
Exact Mass682.54
IUPAC Name5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC(=O)O
InChIInChI=1S/C40H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(43)46-34-36(48-40(45)33-29-30-37(41)42)35-47-39(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,41,42)
InChIKeyHHEWKQWDOFTKDJ-UHFFFAOYSA-N
XLogP11.20
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.02
LogP ≤ 511.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Related Compounds

2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
butanedioic acid;2,3-di(hexadecanoyloxy)propyl hexadecanoate
CID 174783024
4-[(2R)-2,3-di(octadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 166038716
4-[2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 10211876
4-[(2S)-2,3-di(hexadecanoyloxy)propoxy]-4-oxobutanoic acid
CID 102042699
[(2S)-2-octanoyloxy-3-tridecanoyloxypropyl] hexadecanoate
CID 131804771
[(2R)-2,3-di(tetradecanoyloxy)propyl] heptadecanoate
CID 56936555
(2-icosanoyloxy-3-tetradecanoyloxypropyl) docosanoate
CID 132972944
[(2S)-1-decanoyloxy-3-heptadecanoyloxypropan-2-yl] henicosanoate
CID 131778790
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hentriacontanoate
CID 165291031
(2-hexacosanoyloxy-3-icosanoyloxypropyl) hexacosanoate
CID 165243918
[(2S)-2-decanoyloxy-3-heptadecanoyloxypropyl] icosanoate
CID 131813482

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid?
The IUPAC name of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid (CID 23322903) is 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid.
What is the SMILES notation for 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid?
The canonical SMILES for 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCC(=O)O.
What is the InChIKey of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid?
The InChIKey is HHEWKQWDOFTKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H74O8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-31-38(43)46-34-36(48-40(45)33-29-30-37(41)42)35-47-39(44)32-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h36H,3-35H2,1-2H3,(H,41,42).
What are the key properties of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid?
5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid has a molecular weight of 683.02 g/mol, XLogP of 11.20, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-5-oxopentanoic acid is sourced from PubChem (CID 23322903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).