[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

C60H108N2O11 — CID 176948506

IUPAC[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CCCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C60H108N2O11/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-30-35-42-56(63)70-51-54(52-71-57(64)43-44-58(67-48-36-31-16-13-10-6-2)68-49-37-32-17-14-11-7-3)53-72-60(66)69-50-39-47-62(8-4)46-38-45-61-59(65)73-55-40-33-28-27-29-34-41-55/h18-19,21-22,27-28,54-55,58H,5-17,20,23-26,29-53H2,1-4H3,(H,61,65)/b19-18-,22-21-,28-27-
InChIKeyDWJPKLNKBBTKKJ-HPABCENFSA-N
MW1033.53 g/mol
LogP15.23
Rot. Bonds49

About [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 176948506) has the molecular formula C60H108N2O11 and a molecular weight of 1033.53 g/mol. Its IUPAC name is [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID176948506
Molecular FormulaC60H108N2O11
Molecular Weight1033.53 g/mol
Exact Mass1032.80
IUPAC Name[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CCCNC(=O)OC1CC/C=C\CCC1
InChIInChI=1S/C60H108N2O11/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-30-35-42-56(63)70-51-54(52-71-57(64)43-44-58(67-48-36-31-16-13-10-6-2)68-49-37-32-17-14-11-7-3)53-72-60(66)69-50-39-47-62(8-4)46-38-45-61-59(65)73-55-40-33-28-27-29-34-41-55/h18-19,21-22,27-28,54-55,58H,5-17,20,23-26,29-53H2,1-4H3,(H,61,65)/b19-18-,22-21-,28-27-
InChIKeyDWJPKLNKBBTKKJ-HPABCENFSA-N
XLogP15.23
TPSA148.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds49
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001033.53
LogP ≤ 515.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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'}

Analyze [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4-heptoxy-4-octoxybutanoyl)oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 176846718
[2-(4,4-dioctoxybutanoyloxymethyl)-3-[3-[ethyl(methyl)amino]propoxycarbonyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 140926217
1-O-[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] 7-O-[(Z)-hept-1-enyl] heptanedioate
CID 166501499
[2-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxymethyl]-4-[3-(diethylamino)propoxycarbonyloxy]butyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 157217339
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[4-octoxy-4-(2-octylcyclobutyl)butanoyl]oxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 178085022
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-[(8-heptadecan-9-yloxy-8-oxooctyl)carbamoyloxy]propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 162764376
[2-[3-(diethylamino)propoxycarbonyloxymethyl]-3-(2-hexyldecanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155245780
[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
[3-[3-(diethylamino)propoxycarbonyloxymethyl]-5-(4,4-dioctoxybutanoyloxymethyl)phenyl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 164591317
[2-(4,4-dioctoxybutanoyloxymethyl)-3-(1-methylpyrrolidin-3-yl)oxycarbonyloxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 118165675
1-O-decyl 9-O-[2-[2-(diethylamino)ethylcarbamoyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] nonanedioate
CID 155246021

Frequently Asked Questions

What is the IUPAC name of [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 176948506) is [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(COC(=O)CCC(OCCCCCCCC)OCCCCCCCC)COC(=O)OCCCN(CC)CCCNC(=O)OC1CC/C=C\CCC1.
What is the InChIKey of [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is DWJPKLNKBBTKKJ-HPABCENFSA-N. The full InChI is InChI=1S/C60H108N2O11/c1-5-9-12-15-18-19-20-21-22-23-24-25-26-30-35-42-56(63)70-51-54(52-71-57(64)43-44-58(67-48-36-31-16-13-10-6-2)68-49-37-32-17-14-11-7-3)53-72-60(66)69-50-39-47-62(8-4)46-38-45-61-59(65)73-55-40-33-28-27-29-34-41-55/h18-19,21-22,27-28,54-55,58H,5-17,20,23-26,29-53H2,1-4H3,(H,61,65)/b19-18-,22-21-,28-27-.
What are the key properties of [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 1033.53 g/mol, XLogP of 15.23, 49 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[3-[[(4E)-cyclooct-4-en-1-yl]oxycarbonylamino]propyl-ethylamino]propoxycarbonyloxymethyl]-3-(4,4-dioctoxybutanoyloxy)propyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 176948506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).