1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate

C68H120N2O12 — CID 164591054

IUPAC1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
SMILESCCCCCCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCCCCCC
InChIInChI=1S/C68H120N2O12/c1-6-11-16-21-24-28-37-58(36-27-19-14-9-4)54-78-63(71)39-30-31-40-64(72)79-55-59-51-60(56-80-65(73)42-41-62(38-29-20-15-10-5)82-68(75)69-45-48-70-46-32-33-47-70)53-61(52-59)57-81-66(74)43-44-67(76-49-34-25-22-17-12-7-2)77-50-35-26-23-18-13-8-3/h51-53,58,62,67H,6-50,54-57H2,1-5H3,(H,69,75)
InChIKeyGTQJVVHHHQZYIB-UHFFFAOYSA-N
MW1157.71 g/mol
LogP17.06
Rot. Bonds56

About 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate

1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate (PubChem CID 164591054) has the molecular formula C68H120N2O12 and a molecular weight of 1157.71 g/mol. Its IUPAC name is 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate.

Molecular Properties

Compound Name1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
PubChem CID164591054
Molecular FormulaC68H120N2O12
Molecular Weight1157.71 g/mol
Exact Mass1156.88
IUPAC Name1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
SMILESCCCCCCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCCCCCC
InChIInChI=1S/C68H120N2O12/c1-6-11-16-21-24-28-37-58(36-27-19-14-9-4)54-78-63(71)39-30-31-40-64(72)79-55-59-51-60(56-80-65(73)42-41-62(38-29-20-15-10-5)82-68(75)69-45-48-70-46-32-33-47-70)53-61(52-59)57-81-66(74)43-44-67(76-49-34-25-22-17-12-7-2)77-50-35-26-23-18-13-8-3/h51-53,58,62,67H,6-50,54-57H2,1-5H3,(H,69,75)
InChIKeyGTQJVVHHHQZYIB-UHFFFAOYSA-N
XLogP17.06
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds56
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.71
LogP ≤ 517.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate with MolForge

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Related Compounds

7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate
CID 164591155
1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
CID 164591069
[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591066
[8-[[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methoxy]-8-oxooctyl] 2-butyloctanoate;molecular hydrogen
CID 164591064
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxy]propyl] 1-O-(3-pentyloctyl) heptanedioate
CID 170736395
[7-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)octanoyloxy]propoxy]-7-oxoheptyl] 2-butyloctanoate
CID 170736393
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
8-O-(2-butyloctyl) 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-(hydroxymethyl)phenyl]methyl] octanedioate
CID 164591037
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591328

Frequently Asked Questions

What is the IUPAC name of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate?
The IUPAC name of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate (CID 164591054) is 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate.
What is the SMILES notation for 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate?
The canonical SMILES for 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate is CCCCCCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCC(=O)OCC(CCCCCC)CCCCCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCCCCCC.
What is the InChIKey of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate?
The InChIKey is GTQJVVHHHQZYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H120N2O12/c1-6-11-16-21-24-28-37-58(36-27-19-14-9-4)54-78-63(71)39-30-31-40-64(72)79-55-59-51-60(56-80-65(73)42-41-62(38-29-20-15-10-5)82-68(75)69-45-48-70-46-32-33-47-70)53-61(52-59)57-81-66(74)43-44-67(76-49-34-25-22-17-12-7-2)77-50-35-26-23-18-13-8-3/h51-53,58,62,67H,6-50,54-57H2,1-5H3,(H,69,75).
What are the key properties of 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate?
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate has a molecular weight of 1157.71 g/mol, XLogP of 17.06, 56 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate is sourced from PubChem (CID 164591054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).