1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate

C54H94O9 — CID 138688372

IUPAC1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CCO
InChIInChI=1S/C54H94O9/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(56)60-42-47(43-61-50(57)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)62-51(58)40-45(4)41-52(59)63-48-39-44(3)38-46(5)53(48)54(6,7)36-37-55/h38-39,45,47,55H,8-37,40-43H2,1-7H3
InChIKeyGEBVRVBZPJNACU-UHFFFAOYSA-N
MW887.34 g/mol
LogP14.25
Rot. Bonds41

About 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate (PubChem CID 138688372) has the molecular formula C54H94O9 and a molecular weight of 887.34 g/mol. Its IUPAC name is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate
PubChem CID138688372
Molecular FormulaC54H94O9
Molecular Weight887.34 g/mol
Exact Mass886.69
IUPAC Name1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CCO
InChIInChI=1S/C54H94O9/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(56)60-42-47(43-61-50(57)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)62-51(58)40-45(4)41-52(59)63-48-39-44(3)38-46(5)53(48)54(6,7)36-37-55/h38-39,45,47,55H,8-37,40-43H2,1-7H3
InChIKeyGEBVRVBZPJNACU-UHFFFAOYSA-N
XLogP14.25
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds41
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.34
LogP ≤ 514.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate with MolForge

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Related Compounds

[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] decanoate
CID 155685112
4-[1,3-di(hexadecanoyloxy)propan-2-yloxy]-3-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl]-4-oxobutanoic acid
CID 172832750
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate
CID 163683437
(2,3,5-trimethylphenyl) octanoate
CID 177246695
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
[2-(2,5-dimethyl-4-oxohexan-2-yl)-3,5-dimethylphenyl] acetate;2-methylnonan-3-one
CID 156861229
(2-heptacosanoyloxy-3-hexadecanoyloxypropyl) heptacosanoate
CID 165185426
[(2S)-1-heptadecanoyloxy-3-tetradecanoyloxypropan-2-yl] docosanoate
CID 131808878
(2-icosanoyloxy-3-nonadecanoyloxypropyl) tricosanoate
CID 165222127
(2-docosanoyloxy-3-nonadecanoyloxypropyl) dotriacontanoate
CID 165319979
(2-nonadecanoyloxy-3-octadecanoyloxypropyl) pentatriacontanoate
CID 165300955
[(2S)-3-decanoyloxy-2-heptanoyloxypropyl] tridecanoate
CID 146171230

Frequently Asked Questions

What is the IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate?
The IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate (CID 138688372) is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate.
What is the SMILES notation for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate?
The canonical SMILES for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1cc(C)cc(C)c1C(C)(C)CCO.
What is the InChIKey of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate?
The InChIKey is GEBVRVBZPJNACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H94O9/c1-8-10-12-14-16-18-20-22-24-26-28-30-32-34-49(56)60-42-47(43-61-50(57)35-33-31-29-27-25-23-21-19-17-15-13-11-9-2)62-51(58)40-45(4)41-52(59)63-48-39-44(3)38-46(5)53(48)54(6,7)36-37-55/h38-39,45,47,55H,8-37,40-43H2,1-7H3.
What are the key properties of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate?
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate has a molecular weight of 887.34 g/mol, XLogP of 14.25, 41 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[2-(4-hydroxy-2-methylbutan-2-yl)-3,5-dimethylphenyl] 3-methylpentanedioate is sourced from PubChem (CID 138688372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).