[(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate

C93H178O3 — CID 139584673

IUPAC[(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCC)C(=O)OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C93H178O3/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-81-92(94)91(80-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-2)93(95)96-83-82-90(10)79-67-78-89(9)77-66-76-88(8)75-65-74-87(7)73-64-72-86(6)71-63-70-85(5)69-62-68-84(3)4/h33-34,76,78,82,84-87,91-92,94H,11-32,35-75,77,79-81,83H2,1-10H3/b34-33-,88-76-,89-78-,90-82-
InChIKeyPKRWEVLTIROLCB-XTAAYNLOSA-N
MW1344.44 g/mol
LogP32.64
Rot. Bonds78

About [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate

[(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate (PubChem CID 139584673) has the molecular formula C93H178O3 and a molecular weight of 1344.44 g/mol. Its IUPAC name is [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate.

Molecular Properties

Compound Name[(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate
PubChem CID139584673
Molecular FormulaC93H178O3
Molecular Weight1344.44 g/mol
Exact Mass1343.38
IUPAC Name[(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate
SMILESCCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCC)C(=O)OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C
InChIInChI=1S/C93H178O3/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-81-92(94)91(80-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-2)93(95)96-83-82-90(10)79-67-78-89(9)77-66-76-88(8)75-65-74-87(7)73-64-72-86(6)71-63-70-85(5)69-62-68-84(3)4/h33-34,76,78,82,84-87,91-92,94H,11-32,35-75,77,79-81,83H2,1-10H3/b34-33-,88-76-,89-78-,90-82-
InChIKeyPKRWEVLTIROLCB-XTAAYNLOSA-N
XLogP32.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds78
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001344.44
LogP ≤ 532.64
H-Bond Donors ≤ 51
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 [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate?
The IUPAC name of [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate (CID 139584673) is [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate.
What is the SMILES notation for [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate?
The canonical SMILES for [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate is CCCCCCCCCCCCCC/C=C\CCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCCCCC)C(=O)OC/C=C(/C)CC/C=C(/C)CC/C=C(/C)CCCC(C)CCCC(C)CCCC(C)CCCC(C)C.
What is the InChIKey of [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate?
The InChIKey is PKRWEVLTIROLCB-XTAAYNLOSA-N. The full InChI is InChI=1S/C93H178O3/c1-11-13-15-17-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-47-49-51-53-55-57-59-61-81-92(94)91(80-60-58-56-54-52-50-48-46-28-26-24-22-20-18-16-14-12-2)93(95)96-83-82-90(10)79-67-78-89(9)77-66-76-88(8)75-65-74-87(7)73-64-72-86(6)71-63-70-85(5)69-62-68-84(3)4/h33-34,76,78,82,84-87,91-92,94H,11-32,35-75,77,79-81,83H2,1-10H3/b34-33-,88-76-,89-78-,90-82-.
What are the key properties of [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate?
[(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate has a molecular weight of 1344.44 g/mol, XLogP of 32.64, 78 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z,6Z,10Z)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10-trienyl] (Z)-3-hydroxy-2-nonadecylnonatriacont-24-enoate is sourced from PubChem (CID 139584673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).