[(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

C54H101NO5 — CID 138194965

IUPAC[(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H101NO5/c1-3-5-7-9-11-13-15-17-19-20-22-26-30-34-38-42-46-52(57)51(50-56)55-53(58)47-43-39-35-31-27-23-21-25-29-33-37-41-45-49-60-54(59)48-44-40-36-32-28-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,23,27,51-52,56-57H,3-9,11,13-15,17,19-22,24-26,28-50H2,1-2H3,(H,55,58)/b12-10-,18-16-,27-23-
InChIKeyKLSXCTCOFAEHKY-QORNQCHFSA-N
MW844.40 g/mol
LogP15.68
Rot. Bonds48

About [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate

[(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138194965) has the molecular formula C54H101NO5 and a molecular weight of 844.40 g/mol. Its IUPAC name is [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name[(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID138194965
Molecular FormulaC54H101NO5
Molecular Weight844.40 g/mol
Exact Mass843.77
IUPAC Name[(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H101NO5/c1-3-5-7-9-11-13-15-17-19-20-22-26-30-34-38-42-46-52(57)51(50-56)55-53(58)47-43-39-35-31-27-23-21-25-29-33-37-41-45-49-60-54(59)48-44-40-36-32-28-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,23,27,51-52,56-57H,3-9,11,13-15,17,19-22,24-26,28-50H2,1-2H3,(H,55,58)/b12-10-,18-16-,27-23-
InChIKeyKLSXCTCOFAEHKY-QORNQCHFSA-N
XLogP15.68
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds48
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.40
LogP ≤ 515.68
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'}

Analyze [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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 [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The IUPAC name of [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138194965) is [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OCCCCCCCC/C=C\CCCCCC(=O)NC(CO)C(O)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?
The InChIKey is KLSXCTCOFAEHKY-QORNQCHFSA-N. The full InChI is InChI=1S/C54H101NO5/c1-3-5-7-9-11-13-15-17-19-20-22-26-30-34-38-42-46-52(57)51(50-56)55-53(58)47-43-39-35-31-27-23-21-25-29-33-37-41-45-49-60-54(59)48-44-40-36-32-28-24-18-16-14-12-10-8-6-4-2/h10,12,16,18,23,27,51-52,56-57H,3-9,11,13-15,17,19-22,24-26,28-50H2,1-2H3,(H,55,58)/b12-10-,18-16-,27-23-.
What are the key properties of [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate?
[(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 844.40 g/mol, XLogP of 15.68, 48 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-16-(1,3-dihydroxyhenicosan-2-ylamino)-16-oxohexadec-9-enyl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138194965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).