4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate

C56H86O12 — CID 163598612

IUPAC4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)Oc1ccc(COC(=O)Oc2ccc(CC(C)=O)cc2)cc1
InChIInChI=1S/C56H86O12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-52(58)63-44-51(45-64-53(59)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)67-55(61)41-40-54(60)66-49-38-34-48(35-39-49)43-65-56(62)68-50-36-32-47(33-37-50)42-46(3)57/h32-39,51H,4-31,40-45H2,1-3H3
InChIKeyGVQUKGAWWLZVQE-UHFFFAOYSA-N
MW951.29 g/mol
LogP14.18
Rot. Bonds42

About 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate

4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate (PubChem CID 163598612) has the molecular formula C56H86O12 and a molecular weight of 951.29 g/mol. Its IUPAC name is 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate.

Molecular Properties

Compound Name4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate
PubChem CID163598612
Molecular FormulaC56H86O12
Molecular Weight951.29 g/mol
Exact Mass950.61
IUPAC Name4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)Oc1ccc(COC(=O)Oc2ccc(CC(C)=O)cc2)cc1
InChIInChI=1S/C56H86O12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-52(58)63-44-51(45-64-53(59)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)67-55(61)41-40-54(60)66-49-38-34-48(35-39-49)43-65-56(62)68-50-36-32-47(33-37-50)42-46(3)57/h32-39,51H,4-31,40-45H2,1-3H3
InChIKeyGVQUKGAWWLZVQE-UHFFFAOYSA-N
XLogP14.18
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500951.29
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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'}, {'alert_name': 'phenyl_carbonate', '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
1-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 5-O-[4-(2-oxopropyl)phenyl] 3-methylpentanedioate
CID 163683437
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-1-dodecanoyloxy-3-tridecanoyloxypropan-2-yl] docosanoate
CID 131804520
(3-hexadecanoyloxy-2-nonadecanoyloxypropyl) hexatriacontanoate
CID 165269843
(3-dodecanoyloxy-2-tetradecanoyloxypropyl) heptadecanoate
CID 138163247
[(2S)-3-decanoyloxy-2-octanoyloxypropyl] tridecanoate
CID 131779328
(2-nonadecanoyloxy-3-pentadecanoyloxypropyl) octacosanoate
CID 165219231
(3-heptanoyloxy-2-octanoyloxypropyl) dodecanoate
CID 3085368
(3-hexadecanoyloxy-2-icosanoyloxypropyl) docosanoate
CID 132975205
[(2S)-3-octanoyloxy-2-tetradecanoyloxypropyl] octadecanoate
CID 131778910
(3-heptadecanoyloxy-2-octadecanoyloxypropyl) tricosanoate
CID 165280255

Frequently Asked Questions

What is the IUPAC name of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate?
The IUPAC name of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate (CID 163598612) is 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate.
What is the SMILES notation for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate?
The canonical SMILES for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCC(=O)Oc1ccc(COC(=O)Oc2ccc(CC(C)=O)cc2)cc1.
What is the InChIKey of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate?
The InChIKey is GVQUKGAWWLZVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H86O12/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-52(58)63-44-51(45-64-53(59)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)67-55(61)41-40-54(60)66-49-38-34-48(35-39-49)43-65-56(62)68-50-36-32-47(33-37-50)42-46(3)57/h32-39,51H,4-31,40-45H2,1-3H3.
What are the key properties of 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate?
4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate has a molecular weight of 951.29 g/mol, XLogP of 14.18, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1,3-di(hexadecanoyloxy)propan-2-yl] 1-O-[4-[[4-(2-oxopropyl)phenoxy]carbonyloxymethyl]phenyl] butanedioate is sourced from PubChem (CID 163598612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).