4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid

C52H88O9 — CID 172717022

IUPAC4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)c1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C52H88O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(56)59-40-44(41-60-49(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-51(58)46(39-47(54)55)45-38-42(3)37-43(4)50(45)52(5,6)35-36-53/h36-38,44,46H,7-35,39-41H2,1-6H3,(H,54,55)
InChIKeyFZPCUCXAVXLRAK-UHFFFAOYSA-N
MW857.27 g/mol
LogP13.69
Rot. Bonds40

About 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid

4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid (PubChem CID 172717022) has the molecular formula C52H88O9 and a molecular weight of 857.27 g/mol. Its IUPAC name is 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid
PubChem CID172717022
Molecular FormulaC52H88O9
Molecular Weight857.27 g/mol
Exact Mass856.64
IUPAC Name4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)c1cc(C)cc(C)c1C(C)(C)CC=O
InChIInChI=1S/C52H88O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(56)59-40-44(41-60-49(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-51(58)46(39-47(54)55)45-38-42(3)37-43(4)50(45)52(5,6)35-36-53/h36-38,44,46H,7-35,39-41H2,1-6H3,(H,54,55)
InChIKeyFZPCUCXAVXLRAK-UHFFFAOYSA-N
XLogP13.69
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.27
LogP ≤ 513.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid
CID 172832750
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
5-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-methyl-5-oxopentanoic acid;[3-hexadecanoyloxy-2-(3-methyl-5-oxopentanoyl)oxypropyl] hexadecanoate
CID 161344042
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

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid?
The IUPAC name of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid (CID 172717022) is 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid?
The canonical SMILES for 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)C(CC(=O)O)c1cc(C)cc(C)c1C(C)(C)CC=O.
What is the InChIKey of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid?
The InChIKey is FZPCUCXAVXLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88O9/c1-7-9-11-13-15-17-19-21-23-25-27-29-31-33-48(56)59-40-44(41-60-49(57)34-32-30-28-26-24-22-20-18-16-14-12-10-8-2)61-51(58)46(39-47(54)55)45-38-42(3)37-43(4)50(45)52(5,6)35-36-53/h36-38,44,46H,7-35,39-41H2,1-6H3,(H,54,55).
What are the key properties of 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid?
4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid has a molecular weight of 857.27 g/mol, XLogP of 13.69, 40 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[3,5-dimethyl-2-(2-methyl-4-oxobutan-2-yl)phenyl]-4-oxobutanoic acid is sourced from PubChem (CID 172717022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).