[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate

C49H88N2O6 — CID 164814123

IUPAC[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C49H88N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-55-46(52)38-41-51(43-40-50-48(54)57-49(3,4)5)42-39-47(53)56-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-45H2,1-5H3,(H,50,54)/b16-14-,17-15-,22-20-,23-21-
InChIKeyREVKHBDFYWRLSL-ZPPAUJSGSA-N
MW801.25 g/mol
LogP13.31
Rot. Bonds39

About [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate

[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate (PubChem CID 164814123) has the molecular formula C49H88N2O6 and a molecular weight of 801.25 g/mol. Its IUPAC name is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate.

Molecular Properties

Compound Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
PubChem CID164814123
Molecular FormulaC49H88N2O6
Molecular Weight801.25 g/mol
Exact Mass800.66
IUPAC Name[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C49H88N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-55-46(52)38-41-51(43-40-50-48(54)57-49(3,4)5)42-39-47(53)56-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-45H2,1-5H3,(H,50,54)/b16-14-,17-15-,22-20-,23-21-
InChIKeyREVKHBDFYWRLSL-ZPPAUJSGSA-N
XLogP13.31
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds39
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500801.25
LogP ≤ 513.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate with MolForge

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Related Compounds

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyloxy]propyl octadeca-6,9,12-trienoate
CID 91247723
octyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59559115
[(14Z,17Z)-5-hydroxy-5-octadeca-9,12-dienyltricosa-14,17-dienyl] 3-(diethylamino)propanoate
CID 146502966
2-[bis[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxyethyl]amino]ethyl (9Z,12Z)-octadeca-9,12-dienoate
CID 14390041
nonacosyl (9Z,12Z)-octadeca-9,12-dienoate
CID 166097965
octyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 6437641
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
henicosyl icosa-5,8,11,14-tetraenoate
CID 174050726
[(9Z,12Z)-octadeca-9,12-dienyl] butanoate
CID 171634322
tricosyl octadeca-9,12-dienoate
CID 162927514
tetradecyl octadeca-9,12-dienoate
CID 54019508
hexadecyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 54136324

Frequently Asked Questions

What is the IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
The IUPAC name of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate (CID 164814123) is [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate.
What is the SMILES notation for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
The canonical SMILES for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate is CCCCC/C=C\C/C=C\CCCCCCCCOC(=O)CCN(CCNC(=O)OC(C)(C)C)CCC(=O)OCCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
The InChIKey is REVKHBDFYWRLSL-ZPPAUJSGSA-N. The full InChI is InChI=1S/C49H88N2O6/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-44-55-46(52)38-41-51(43-40-50-48(54)57-49(3,4)5)42-39-47(53)56-45-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23H,6-13,18-19,24-45H2,1-5H3,(H,50,54)/b16-14-,17-15-,22-20-,23-21-.
What are the key properties of [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate?
[(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate has a molecular weight of 801.25 g/mol, XLogP of 13.31, 39 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(9Z,12Z)-octadeca-9,12-dienyl] 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-[3-[(9Z,12Z)-octadeca-9,12-dienoxy]-3-oxopropyl]amino]propanoate is sourced from PubChem (CID 164814123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).