5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate

C82H152O15 — CID 161344042

IUPAC5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC=O
InChIInChI=1S/C41H76O8.C41H76O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(44)47-34-37(49-41(46)33-36(3)32-38(42)43)35-48-40(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(43)46-35-38(48-41(45)34-37(3)32-33-42)36-47-40(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-35H2,1-3H3,(H,42,43);33,37-38H,4-32,34-36H2,1-3H3
InChIKeyVNBFWMKXGHTUPT-UHFFFAOYSA-N
MW1378.10 g/mol
LogP23.01
Rot. Bonds74

About 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate

5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate (PubChem CID 161344042) has the molecular formula C82H152O15 and a molecular weight of 1378.10 g/mol. Its IUPAC name is 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate.

Molecular Properties

Compound Name5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate
PubChem CID161344042
Molecular FormulaC82H152O15
Molecular Weight1378.10 g/mol
Exact Mass1377.11
IUPAC Name5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC=O
InChIInChI=1S/C41H76O8.C41H76O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(44)47-34-37(49-41(46)33-36(3)32-38(42)43)35-48-40(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(43)46-35-38(48-41(45)34-37(3)32-33-42)36-47-40(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-35H2,1-3H3,(H,42,43);33,37-38H,4-32,34-36H2,1-3H3
InChIKeyVNBFWMKXGHTUPT-UHFFFAOYSA-N
XLogP23.01
TPSA212.17 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds74
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001378.10
LogP ≤ 523.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate with MolForge

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Related Compounds

10-[1,3-bis[[(Z)-octadec-9-enoyl]oxy]propan-2-yloxy]-3,8-dimethyl-10-oxodecanoic acid
CID 162463094
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
2,3-di(dodecanoyloxy)propyl dodecanoate;dodecanoic acid
CID 161443487
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
[(2R)-2-decanoyloxy-3-octadecanoyloxypropyl] henicosanoate
CID 131772227

Frequently Asked Questions

What is the IUPAC name of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate?
The IUPAC name of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate (CID 161344042) is 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate.
What is the SMILES notation for 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate?
The canonical SMILES for 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)O.CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC=O.
What is the InChIKey of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate?
The InChIKey is VNBFWMKXGHTUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H76O8.C41H76O7/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(44)47-34-37(49-41(46)33-36(3)32-38(42)43)35-48-40(45)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2;1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(43)46-35-38(48-41(45)34-37(3)32-33-42)36-47-40(44)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h36-37H,4-35H2,1-3H3,(H,42,43);33,37-38H,4-32,34-36H2,1-3H3.
What are the key properties of 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate?
5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate has a molecular weight of 1378.10 g/mol, XLogP of 23.01, 74 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate is sourced from PubChem (CID 161344042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).