1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen

C65H116N2O12 — CID 164591069

IUPAC1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
SMILESCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCc1cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1.[H][H]
InChIInChI=1S/C65H114N2O12.H2/c1-5-9-13-17-20-21-27-33-47-73-60(68)37-29-23-22-24-30-38-61(69)76-53-56-50-57(54-77-62(70)40-39-59(36-28-16-12-8-4)79-65(72)66-43-46-67-44-31-32-45-67)52-58(51-56)55-78-63(71)41-42-64(74-48-34-25-18-14-10-6-2)75-49-35-26-19-15-11-7-3;/h50-52,59,64H,5-49,53-55H2,1-4H3,(H,66,72);1H
InChIKeyAGEVAILPVJQQND-UHFFFAOYSA-N
MW1117.64 g/mol
LogP16.28
Rot. Bonds54

About 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen

1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen (PubChem CID 164591069) has the molecular formula C65H116N2O12 and a molecular weight of 1117.64 g/mol. Its IUPAC name is 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen.

Molecular Properties

Compound Name1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
PubChem CID164591069
Molecular FormulaC65H116N2O12
Molecular Weight1117.64 g/mol
Exact Mass1116.85
IUPAC Name1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen
SMILESCCCCCCCCCCOC(=O)CCCCCCCC(=O)OCc1cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1.[H][H]
InChIInChI=1S/C65H114N2O12.H2/c1-5-9-13-17-20-21-27-33-47-73-60(68)37-29-23-22-24-30-38-61(69)76-53-56-50-57(54-77-62(70)40-39-59(36-28-16-12-8-4)79-65(72)66-43-46-67-44-31-32-45-67)52-58(51-56)55-78-63(71)41-42-64(74-48-34-25-18-14-10-6-2)75-49-35-26-19-15-11-7-3;/h50-52,59,64H,5-49,53-55H2,1-4H3,(H,66,72);1H
InChIKeyAGEVAILPVJQQND-UHFFFAOYSA-N
XLogP16.28
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.64
LogP ≤ 516.28
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-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen 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-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
[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
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
[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-[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 4,4-bis(oct-3-ynoxy)butanoate
CID 164591367
[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-[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

Frequently Asked Questions

What is the IUPAC name of 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen?
The IUPAC name of 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen (CID 164591069) is 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen.
What is the SMILES notation for 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen?
The canonical SMILES for 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen is CCCCCCCCCCOC(=O)CCCCCCCC(=O)OCc1cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)cc(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)c1.[H][H].
What is the InChIKey of 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen?
The InChIKey is AGEVAILPVJQQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H114N2O12.H2/c1-5-9-13-17-20-21-27-33-47-73-60(68)37-29-23-22-24-30-38-61(69)76-53-56-50-57(54-77-62(70)40-39-59(36-28-16-12-8-4)79-65(72)66-43-46-67-44-31-32-45-67)52-58(51-56)55-78-63(71)41-42-64(74-48-34-25-18-14-10-6-2)75-49-35-26-19-15-11-7-3;/h50-52,59,64H,5-49,53-55H2,1-4H3,(H,66,72);1H.
What are the key properties of 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen?
1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen has a molecular weight of 1117.64 g/mol, XLogP of 16.28, 54 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-decyl 9-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] nonanedioate;molecular hydrogen is sourced from PubChem (CID 164591069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).