[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C52H91NO8 — CID 160731846

IUPAC[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCN1CCCC1)COC(=O)CCC(OCCCC1CCCCC1)OCCCC1CCCCC1
InChIInChI=1S/C52H91NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-34-49(54)59-43-48(44-60-50(55)35-25-40-53-38-23-24-39-53)45-61-51(56)36-37-52(57-41-26-32-46-28-18-16-19-29-46)58-42-27-33-47-30-20-17-21-31-47/h6-7,9-10,46-48,52H,2-5,8,11-45H2,1H3/b7-6-,10-9-
InChIKeyRULHBNVFENENQJ-HZJYTTRNSA-N
MW858.30 g/mol
LogP12.78
Rot. Bonds37

About [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 160731846) has the molecular formula C52H91NO8 and a molecular weight of 858.30 g/mol. Its IUPAC name is [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID160731846
Molecular FormulaC52H91NO8
Molecular Weight858.30 g/mol
Exact Mass857.67
IUPAC Name[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCN1CCCC1)COC(=O)CCC(OCCCC1CCCCC1)OCCCC1CCCCC1
InChIInChI=1S/C52H91NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-34-49(54)59-43-48(44-60-50(55)35-25-40-53-38-23-24-39-53)45-61-51(56)36-37-52(57-41-26-32-46-28-18-16-19-29-46)58-42-27-33-47-30-20-17-21-31-47/h6-7,9-10,46-48,52H,2-5,8,11-45H2,1H3/b7-6-,10-9-
InChIKeyRULHBNVFENENQJ-HZJYTTRNSA-N
XLogP12.78
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds37
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.30
LogP ≤ 512.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

[2-(4,4-dioctoxybutanoyloxymethyl)-3-(3-piperidin-1-ylpropylcarbamoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917806
[2-[2-(azetidin-1-yl)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 170917994
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl] 1-(cyclopropylmethyl)piperidine-4-carboxylate
CID 118178607
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165675
[2-[4,4-bis(3,7-dimethyloct-6-enoxy)butanoyloxymethyl]-3-(4-piperidin-1-ylbutoxycarbonyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 159628800
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[(1-methylpiperidin-4-yl)methoxycarbonyloxy]propyl] (Z)-octadec-9-enoate
CID 146490791
non-2-enyl 9-[1-(9-non-2-enoxy-9-oxononoxy)-5-pyrrolidin-1-ylpentoxy]nonanoate
CID 123852655
2-[3-[[(9Z,12Z)-octadeca-9,12-dienyl]-(3-pyrrolidin-1-ylpropyl)amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658666
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(hydroxyamino)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764272
7-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-(2-butyloctyl) heptanedioate
CID 164591182
[2-[6-[3-(hydroxymethyl)azetidin-1-yl]hexanoyloxymethyl]-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 170917121
6-O-[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-3-[(1-ethylpiperidin-3-yl)methoxycarbonyloxy]propyl] 1-O-[(Z)-non-3-enyl] hexanedioate
CID 164591268

Frequently Asked Questions

What is the IUPAC name of [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 160731846) is [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCN1CCCC1)COC(=O)CCC(OCCCC1CCCCC1)OCCCC1CCCCC1.
What is the InChIKey of [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is RULHBNVFENENQJ-HZJYTTRNSA-N. The full InChI is InChI=1S/C52H91NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-34-49(54)59-43-48(44-60-50(55)35-25-40-53-38-23-24-39-53)45-61-51(56)36-37-52(57-41-26-32-46-28-18-16-19-29-46)58-42-27-33-47-30-20-17-21-31-47/h6-7,9-10,46-48,52H,2-5,8,11-45H2,1H3/b7-6-,10-9-.
What are the key properties of [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 858.30 g/mol, XLogP of 12.78, 37 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,4-bis(3-cyclohexylpropoxy)butanoyloxymethyl]-3-(4-pyrrolidin-1-ylbutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 160731846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).