[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C64H110N2O10 — CID 164591066

IUPAC[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1
InChIInChI=1S/C64H110N2O10/c1-5-9-13-17-20-21-22-23-24-25-26-27-28-29-33-39-60(67)73-53-56-50-57(54-74-61(68)41-40-59(38-32-16-12-8-4)76-64(70)65-44-47-66-45-34-35-46-66)52-58(51-56)55-75-62(69)42-43-63(71-48-36-30-18-14-10-6-2)72-49-37-31-19-15-11-7-3/h20-21,23-24,50-52,59,63H,5-19,22,25-49,53-55H2,1-4H3,(H,65,70)/b21-20-,24-23-
InChIKeyQPVXIPIBZYJREM-IFLFXUNCSA-N
MW1067.59 g/mol
LogP16.43
Rot. Bonds51

About [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 164591066) has the molecular formula C64H110N2O10 and a molecular weight of 1067.59 g/mol. Its IUPAC name is [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID164591066
Molecular FormulaC64H110N2O10
Molecular Weight1067.59 g/mol
Exact Mass1066.82
IUPAC Name[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1
InChIInChI=1S/C64H110N2O10/c1-5-9-13-17-20-21-22-23-24-25-26-27-28-29-33-39-60(67)73-53-56-50-57(54-74-61(68)41-40-59(38-32-16-12-8-4)76-64(70)65-44-47-66-45-34-35-46-66)52-58(51-56)55-75-62(69)42-43-63(71-48-36-30-18-14-10-6-2)72-49-37-31-19-15-11-7-3/h20-21,23-24,50-52,59,63H,5-19,22,25-49,53-55H2,1-4H3,(H,65,70)/b21-20-,24-23-
InChIKeyQPVXIPIBZYJREM-IFLFXUNCSA-N
XLogP16.43
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds51
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001067.59
LogP ≤ 516.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate
CID 164591155
1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591328
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
[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-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-[(4R)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146663836
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
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-[4-[2-(azetidin-1-yl)ethylcarbamoyloxy]dodecanoyloxy]-3-[(9Z,12Z)-1-hydroxyoctadeca-9,12-dienoxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 146664192
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806

Frequently Asked Questions

What is the IUPAC name of [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 164591066) is [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCc1cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1.
What is the InChIKey of [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is QPVXIPIBZYJREM-IFLFXUNCSA-N. The full InChI is InChI=1S/C64H110N2O10/c1-5-9-13-17-20-21-22-23-24-25-26-27-28-29-33-39-60(67)73-53-56-50-57(54-74-61(68)41-40-59(38-32-16-12-8-4)76-64(70)65-44-47-66-45-34-35-46-66)52-58(51-56)55-75-62(69)42-43-63(71-48-36-30-18-14-10-6-2)72-49-37-31-19-15-11-7-3/h20-21,23-24,50-52,59,63H,5-19,22,25-49,53-55H2,1-4H3,(H,65,70)/b21-20-,24-23-.
What are the key properties of [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1067.59 g/mol, XLogP of 16.43, 51 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 164591066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).