[12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate

C57H109NO5 — CID 138120530

IUPAC[12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H109NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-33-37-41-45-49-55(60)54(53-59)58-56(61)50-46-42-38-34-32-36-40-44-48-52-63-57(62)51-47-43-39-35-31-29-18-16-14-12-10-8-6-4-2/h10,12,16,18,54-55,59-60H,3-9,11,13-15,17,19-53H2,1-2H3,(H,58,61)/b12-10-,18-16-
InChIKeyAOVKEQMGYVQGEI-XOMYGGGSSA-N
MW888.50 g/mol
LogP17.07
Rot. Bonds52

About [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate

[12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138120530) has the molecular formula C57H109NO5 and a molecular weight of 888.50 g/mol. Its IUPAC name is [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name[12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID138120530
Molecular FormulaC57H109NO5
Molecular Weight888.50 g/mol
Exact Mass887.83
IUPAC Name[12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C57H109NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-33-37-41-45-49-55(60)54(53-59)58-56(61)50-46-42-38-34-32-36-40-44-48-52-63-57(62)51-47-43-39-35-31-29-18-16-14-12-10-8-6-4-2/h10,12,16,18,54-55,59-60H,3-9,11,13-15,17,19-53H2,1-2H3,(H,58,61)/b12-10-,18-16-
InChIKeyAOVKEQMGYVQGEI-XOMYGGGSSA-N
XLogP17.07
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds52
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.50
LogP ≤ 517.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-32-(1,3-dihydroxynonadecan-2-ylamino)-32-oxodotriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138133132
[(16Z,19Z)-40-(1,3-dihydroxynonadecan-2-ylamino)-40-oxotetraconta-16,19-dienyl] (Z)-tetradec-9-enoate
CID 138124965
[17-(1,3-dihydroxydocosan-2-ylamino)-17-oxoheptadecyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138282223
[(Z)-42-(1,3-dihydroxytricosan-2-ylamino)-42-oxodotetracont-21-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138147162
[(12Z,15Z)-36-(1,3-dihydroxytetradecan-2-ylamino)-36-oxohexatriaconta-12,15-dienyl] (Z)-tetradec-9-enoate
CID 138201618
[(Z)-28-(1,3-dihydroxypentacosan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138186214
[(12Z,15Z)-34-(1,3-dihydroxyicosan-2-ylamino)-34-oxotetratriaconta-12,15-dienyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138200720
[(Z)-25-(1,3-dihydroxyoctadecan-2-ylamino)-25-oxopentacos-14-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138313297
[(Z)-16-(1,3-dihydroxytriacontan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138120690
[(Z)-36-(1,3-dihydroxytriacontan-2-ylamino)-36-oxohexatriacont-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138228228
[(Z)-38-(1,3-dihydroxyheptadecan-2-ylamino)-38-oxooctatriacont-17-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138233982
[(Z)-28-(1,3-dihydroxyoctadecan-2-ylamino)-28-oxooctacos-15-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 138259546

Frequently Asked Questions

What is the IUPAC name of [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The IUPAC name of [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138120530) is [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The InChIKey is AOVKEQMGYVQGEI-XOMYGGGSSA-N. The full InChI is InChI=1S/C57H109NO5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-30-33-37-41-45-49-55(60)54(53-59)58-56(61)50-46-42-38-34-32-36-40-44-48-52-63-57(62)51-47-43-39-35-31-29-18-16-14-12-10-8-6-4-2/h10,12,16,18,54-55,59-60H,3-9,11,13-15,17,19-53H2,1-2H3,(H,58,61)/b12-10-,18-16-.
What are the key properties of [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate?
[12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 888.50 g/mol, XLogP of 17.07, 52 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [12-(1,3-dihydroxyoctacosan-2-ylamino)-12-oxododecyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138120530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).