7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate

C66H116N2O12 — CID 164591155

IUPAC7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate
SMILESCCCCCCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCC(=O)OCCC(CCCCC)CCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCCCCCC
InChIInChI=1S/C66H116N2O12/c1-6-11-16-19-21-31-47-75-65(76-48-32-22-20-17-12-7-2)41-40-64(72)79-55-59-51-57(53-77-62(70)37-28-23-27-36-61(69)74-49-42-56(33-24-14-9-4)34-25-15-10-5)50-58(52-59)54-78-63(71)39-38-60(35-26-18-13-8-3)80-66(73)67-43-46-68-44-29-30-45-68/h50-52,56,60,65H,6-49,53-55H2,1-5H3,(H,67,73)
InChIKeyUKDXADXCBVYBRL-UHFFFAOYSA-N
MW1129.66 g/mol
LogP16.28
Rot. Bonds54

About 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate

7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate (PubChem CID 164591155) has the molecular formula C66H116N2O12 and a molecular weight of 1129.66 g/mol. Its IUPAC name is 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate.

Molecular Properties

Compound Name7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate
PubChem CID164591155
Molecular FormulaC66H116N2O12
Molecular Weight1129.66 g/mol
Exact Mass1128.85
IUPAC Name7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate
SMILESCCCCCCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCC(=O)OCCC(CCCCC)CCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCCCCCC
InChIInChI=1S/C66H116N2O12/c1-6-11-16-19-21-31-47-75-65(76-48-32-22-20-17-12-7-2)41-40-64(72)79-55-59-51-57(53-77-62(70)37-28-23-27-36-61(69)74-49-42-56(33-24-14-9-4)34-25-15-10-5)50-58(52-59)54-78-63(71)39-38-60(35-26-18-13-8-3)80-66(73)67-43-46-68-44-29-30-45-68/h50-52,56,60,65H,6-49,53-55H2,1-5H3,(H,67,73)
InChIKeyUKDXADXCBVYBRL-UHFFFAOYSA-N
XLogP16.28
TPSA165.23 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds54
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.66
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 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate with MolForge

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Related Compounds

1-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 6-O-(2-hexyldecyl) hexanedioate
CID 164591054
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
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
[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
[3-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-5-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591316
butyl (4S)-4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoate
CID 164737796
[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(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

Frequently Asked Questions

What is the IUPAC name of 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate?
The IUPAC name of 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate (CID 164591155) is 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate.
What is the SMILES notation for 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate?
The canonical SMILES for 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate is CCCCCCCCOC(CCC(=O)OCc1cc(COC(=O)CCCCCC(=O)OCCC(CCCCC)CCCCC)cc(COC(=O)CCC(CCCCCC)OC(=O)NCCN2CCCC2)c1)OCCCCCCCC.
What is the InChIKey of 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate?
The InChIKey is UKDXADXCBVYBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H116N2O12/c1-6-11-16-19-21-31-47-75-65(76-48-32-22-20-17-12-7-2)41-40-64(72)79-55-59-51-57(53-77-62(70)37-28-23-27-36-61(69)74-49-42-56(33-24-14-9-4)34-25-15-10-5)50-58(52-59)54-78-63(71)39-38-60(35-26-18-13-8-3)80-66(73)67-43-46-68-44-29-30-45-68/h50-52,56,60,65H,6-49,53-55H2,1-5H3,(H,67,73).
What are the key properties of 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate?
7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate has a molecular weight of 1129.66 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 7-O-[[3-(4,4-dioctoxybutanoyloxymethyl)-5-[4-(2-pyrrolidin-1-ylethylcarbamoyloxy)decanoyloxymethyl]phenyl]methyl] 1-O-(3-pentyloctyl) heptanedioate is sourced from PubChem (CID 164591155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).