heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate

C82H149NO4 — CID 171051975

IUPACheptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)Cc1c[nH]cc1CC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H149NO4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-79(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86-81(84)73-77-75-83-76-78(77)74-82(85)87-80(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-22,25-26,33-34,37-38,75-76,79-80,83H,5-20,23-24,27-32,35-36,39-74H2,1-4H3/b25-21-,26-22-,37-33-,38-34-
InChIKeyHKLGCPXPQXGTIK-SLBHZGEVSA-N
MW1213.10 g/mol
LogP27.63
Rot. Bonds70

About heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate

heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate (PubChem CID 171051975) has the molecular formula C82H149NO4 and a molecular weight of 1213.10 g/mol. Its IUPAC name is heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate.

Molecular Properties

Compound Nameheptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate
PubChem CID171051975
Molecular FormulaC82H149NO4
Molecular Weight1213.10 g/mol
Exact Mass1212.15
IUPAC Nameheptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)Cc1c[nH]cc1CC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C82H149NO4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-79(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86-81(84)73-77-75-83-76-78(77)74-82(85)87-80(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-22,25-26,33-34,37-38,75-76,79-80,83H,5-20,23-24,27-32,35-36,39-74H2,1-4H3/b25-21-,26-22-,37-33-,38-34-
InChIKeyHKLGCPXPQXGTIK-SLBHZGEVSA-N
XLogP27.63
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds70
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001213.10
LogP ≤ 527.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate with MolForge

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Related Compounds

4-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-4-oxobutanoic acid
CID 176786113
[(6Z,9Z,26Z,29Z)-pentatriaconta-6,9,26,29-tetraen-18-yl] 4-(dimethylamino)butanoate
CID 166138288
10-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134743648
14-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134722549
7-[(9Z,15Z,18Z)-tetracosa-9,15,18-trienoyl]oxyheptadecanoic acid
CID 134742457
8-[(11Z,14Z)-icosa-11,14-dienoyl]oxytetradecanoic acid
CID 134724532
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxytetracosanoic acid
CID 134725515
9-[(13Z,16Z)-tetracosa-13,16-dienoyl]oxyheptacosanoic acid
CID 138167320
9-[(11Z,14Z)-henicosa-11,14-dienoyl]oxypentacosanoic acid
CID 138184357
6-[(13Z,16Z)-docosa-13,16-dienoyl]oxydocosanoic acid
CID 134735319
17-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxydocosanoic acid
CID 134755464
15-[(15Z,18Z)-tetracosa-15,18-dienoyl]oxyicosanoic acid
CID 134780813

Frequently Asked Questions

What is the IUPAC name of heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate?
The IUPAC name of heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate (CID 171051975) is heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate.
What is the SMILES notation for heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate?
The canonical SMILES for heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate is CCCCC/C=C\C/C=C\CCCCCCCCC(CCCCCCCC/C=C\C/C=C\CCCCC)OC(=O)Cc1c[nH]cc1CC(=O)OC(CCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCC.
What is the InChIKey of heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate?
The InChIKey is HKLGCPXPQXGTIK-SLBHZGEVSA-N. The full InChI is InChI=1S/C82H149NO4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-65-69-79(70-66-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)86-81(84)73-77-75-83-76-78(77)74-82(85)87-80(71-67-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3)72-68-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4/h21-22,25-26,33-34,37-38,75-76,79-80,83H,5-20,23-24,27-32,35-36,39-74H2,1-4H3/b25-21-,26-22-,37-33-,38-34-.
What are the key properties of heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate?
heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate has a molecular weight of 1213.10 g/mol, XLogP of 27.63, 70 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for heptatriacontan-19-yl 2-[4-[2-[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl]oxy-2-oxoethyl]-1H-pyrrol-3-yl]acetate is sourced from PubChem (CID 171051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).