1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate

C50H84O9 — CID 163683437

IUPAC1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc(CC(C)=O)cc1
InChIInChI=1S/C50H84O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(52)56-40-46(41-57-48(53)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)59-50(55)38-42(3)37-49(54)58-45-35-33-44(34-36-45)39-43(4)51/h33-36,42,46H,5-32,37-41H2,1-4H3
InChIKeyJMUBGKGJAUAARY-UHFFFAOYSA-N
MW829.21 g/mol
LogP13.10
Rot. Bonds40

About 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate

1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate (PubChem CID 163683437) has the molecular formula C50H84O9 and a molecular weight of 829.21 g/mol. Its IUPAC name is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate.

Molecular Properties

Compound Name1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate
PubChem CID163683437
Molecular FormulaC50H84O9
Molecular Weight829.21 g/mol
Exact Mass828.61
IUPAC Name1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc(CC(C)=O)cc1
InChIInChI=1S/C50H84O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(52)56-40-46(41-57-48(53)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)59-50(55)38-42(3)37-49(54)58-45-35-33-44(34-36-45)39-43(4)51/h33-36,42,46H,5-32,37-41H2,1-4H3
InChIKeyJMUBGKGJAUAARY-UHFFFAOYSA-N
XLogP13.10
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds40
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.21
LogP ≤ 513.10
H-Bond Donors ≤ 50
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'}

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Related Compounds

1-O-[4-[(4-acetamidophenoxy)carbonyloxymethyl]phenyl] 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] butanedioate
CID 150117551
[(2R)-2-decanoyloxy-3-tetradecanoyloxypropyl] hexadecanoate
CID 131811697
[(2S)-3-pentadecanoyloxy-2-tetradecanoyloxypropyl] nonadecanoate
CID 131809789
(3-henicosanoyloxy-2-tetracosanoyloxypropyl) octacosanoate
CID 165268158
[(2S)-1-icosanoyloxy-3-octadecanoyloxypropan-2-yl] henicosanoate
CID 131817339
(3-hexadecanoyloxy-2-octadecanoyloxypropyl) pentatriacontanoate
CID 165297758
(3-hexadecanoyloxy-2-pentadecanoyloxypropyl) hexadecanoate
CID 131754970
(3-heptadecanoyloxy-2-octacosanoyloxypropyl) octacosanoate
CID 165213854
[(2R)-1-nonadecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131771074
[(2S)-2-decanoyloxy-3-hexadecanoyloxypropyl] henicosanoate
CID 131811730
2,3-di(pentadecanoyloxy)propyl nonadecanoate
CID 138146705
(2-icosanoyloxy-3-octadecanoyloxypropyl) dotriacontanoate
CID 165295290

Frequently Asked Questions

What is the IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate?
The IUPAC name of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate (CID 163683437) is 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate.
What is the SMILES notation for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate?
The canonical SMILES for 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CC(C)CC(=O)Oc1ccc(CC(C)=O)cc1.
What is the InChIKey of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate?
The InChIKey is JMUBGKGJAUAARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H84O9/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-47(52)56-40-46(41-57-48(53)32-30-28-26-24-22-20-18-16-14-12-10-8-6-2)59-50(55)38-42(3)37-49(54)58-45-35-33-44(34-36-45)39-43(4)51/h33-36,42,46H,5-32,37-41H2,1-4H3.
What are the key properties of 1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate?
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate has a molecular weight of 829.21 g/mol, XLogP of 13.10, 40 rotatable bonds, 0 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-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate is sourced from PubChem (CID 163683437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).