[(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate

C62H113NO2 — CID 88589528

IUPAC[(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)C(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C62H113NO2/c1-6-9-12-15-18-21-24-27-30-33-35-38-41-44-47-51-56-60(55-50-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)61(65-62(64)58-53-49-54-59-63(4)5)57-52-48-45-42-39-36-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,60-61H,6-17,24-26,33-59H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
InChIKeyHDJFUILBBGEILK-CWJLHRMTSA-N
MW904.59 g/mol
LogP20.47
Rot. Bonds51

About [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate

[(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate (PubChem CID 88589528) has the molecular formula C62H113NO2 and a molecular weight of 904.59 g/mol. Its IUPAC name is [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate.

Molecular Properties

Compound Name[(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate
PubChem CID88589528
Molecular FormulaC62H113NO2
Molecular Weight904.59 g/mol
Exact Mass903.88
IUPAC Name[(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)C(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCN(C)C
InChIInChI=1S/C62H113NO2/c1-6-9-12-15-18-21-24-27-30-33-35-38-41-44-47-51-56-60(55-50-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)61(65-62(64)58-53-49-54-59-63(4)5)57-52-48-45-42-39-36-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,60-61H,6-17,24-26,33-59H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-
InChIKeyHDJFUILBBGEILK-CWJLHRMTSA-N
XLogP20.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds51
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.59
LogP ≤ 520.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate?
The IUPAC name of [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate (CID 88589528) is [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate.
What is the SMILES notation for [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate?
The canonical SMILES for [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCC/C=C\C/C=C\CCCCC)C(CCCCCCC/C=C\C/C=C\CCCCC)OC(=O)CCCCCN(C)C.
What is the InChIKey of [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate?
The InChIKey is HDJFUILBBGEILK-CWJLHRMTSA-N. The full InChI is InChI=1S/C62H113NO2/c1-6-9-12-15-18-21-24-27-30-33-35-38-41-44-47-51-56-60(55-50-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)61(65-62(64)58-53-49-54-59-63(4)5)57-52-48-45-42-39-36-32-29-26-23-20-17-14-11-8-3/h18-23,27-32,60-61H,6-17,24-26,33-59H2,1-5H3/b21-18-,22-19-,23-20-,30-27-,31-28-,32-29-.
What are the key properties of [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate?
[(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate has a molecular weight of 904.59 g/mol, XLogP of 20.47, 51 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z,9Z,28Z,31Z)-19-[(8Z,11Z)-heptadeca-8,11-dienyl]heptatriaconta-6,9,28,31-tetraen-18-yl] 6-(dimethylamino)hexanoate is sourced from PubChem (CID 88589528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).