[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

C66H114N2O12 — CID 164591064

IUPAC[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
SMILESCC/C=C\CCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCCOC(=O)C(CCCC)CCCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCC/C=C\CC.[H][H]
InChIInChI=1S/C66H112N2O12.H2/c1-6-11-16-20-24-32-47-74-64(75-48-33-25-21-17-12-7-2)42-41-63(71)79-55-58-51-56(53-77-61(69)38-29-23-22-26-34-49-76-65(72)59(35-15-10-5)36-27-18-13-8-3)50-57(52-58)54-78-62(70)40-39-60(37-28-19-14-9-4)80-66(73)67-43-46-68-44-30-31-45-68;/h11-12,16-17,50-52,59-60,64H,6-10,13-15,18-49,53-55H2,1-5H3,(H,67,73);1H/b16-11-,17-12-;
InChIKeyXYGFQTJQPCJAGY-RTDLYVNDSA-N
MW1127.64 g/mol
LogP16.08
Rot. Bonds52

About [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

[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 (PubChem CID 164591064) has the molecular formula C66H114N2O12 and a molecular weight of 1127.64 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID164591064
Molecular FormulaC66H114N2O12
Molecular Weight1127.64 g/mol
Exact Mass1126.84
IUPAC Name[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
SMILESCC/C=C\CCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCCOC(=O)C(CCCC)CCCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCC/C=C\CC.[H][H]
InChIInChI=1S/C66H112N2O12.H2/c1-6-11-16-20-24-32-47-74-64(75-48-33-25-21-17-12-7-2)42-41-63(71)79-55-58-51-56(53-77-61(69)38-29-23-22-26-34-49-76-65(72)59(35-15-10-5)36-27-18-13-8-3)50-57(52-58)54-78-62(70)40-39-60(37-28-19-14-9-4)80-66(73)67-43-46-68-44-30-31-45-68;/h11-12,16-17,50-52,59-60,64H,6-10,13-15,18-49,53-55H2,1-5H3,(H,67,73);1H/b16-11-,17-12-;
InChIKeyXYGFQTJQPCJAGY-RTDLYVNDSA-N
XLogP16.08
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds52
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001127.64
LogP ≤ 516.08
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591066
[7-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)octanoyloxy]propoxy]-7-oxoheptyl] 2-butyloctanoate
CID 170736393
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[(Z)-oct-5-enoxy]butanoyloxy]-2-methylpropyl] 4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 174175102
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
[3-[4,4-bis(oct-3-ynoxy)butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591328
[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
[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

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC/C=C\CCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCCCOC(=O)C(CCCC)CCCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCC/C=C\CC.[H][H].
What is the InChIKey of [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?
The InChIKey is XYGFQTJQPCJAGY-RTDLYVNDSA-N. The full InChI is InChI=1S/C66H112N2O12.H2/c1-6-11-16-20-24-32-47-74-64(75-48-33-25-21-17-12-7-2)42-41-63(71)79-55-58-51-56(53-77-61(69)38-29-23-22-26-34-49-76-65(72)59(35-15-10-5)36-27-18-13-8-3)50-57(52-58)54-78-62(70)40-39-60(37-28-19-14-9-4)80-66(73)67-43-46-68-44-30-31-45-68;/h11-12,16-17,50-52,59-60,64H,6-10,13-15,18-49,53-55H2,1-5H3,(H,67,73);1H/b16-11-,17-12-;.
What are the key properties of [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?
[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 has a molecular weight of 1127.64 g/mol, XLogP of 16.08, 52 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 164591064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).