[(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate

C43H75NO2 — CID 170129115

About [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate

[(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate (PubChem CID 170129115) has the molecular formula C43H75NO2 and a molecular weight of 638.08 g/mol. Its IUPAC name is [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate.

Molecular Properties

• Compound Name: [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate
• PubChem CID: 170129115
• Molecular Formula: C43H75NO2
• Molecular Weight: 638.08 g/mol
• Exact Mass: 637.58
• IUPAC Name: [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate
• SMILES: CCCCC/C=C\C/C=C\C/C=C\CCCCCC(OC(=O)CCCCN)C(C)CCCC/C=C\C/C=C\C/C=C\CCCCC
• InChI: InChI=1S/C43H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(46-43(45)39-35-36-40-44)41(3)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,24-27,41-42H,4-11,16-17,22-23,28-40,44H2,1-3H3/b14-12-,15-13-,20-18-,21-19-,26-24-,27-25-
• InChIKey: XNCLCEKGKNOEQV-NSDKMMGWSA-N
• XLogP: 13.23
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 33
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.08
LogP ≤ 5	13.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate?

The IUPAC name of [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate (CID 170129115) is [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate.

What is the SMILES notation for [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate?

The canonical SMILES for [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCC(OC(=O)CCCCN)C(C)CCCC/C=C\C/C=C\C/C=C\CCCCC.

What is the InChIKey of [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate?

The InChIKey is XNCLCEKGKNOEQV-NSDKMMGWSA-N. The full InChI is InChI=1S/C43H75NO2/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-38-42(46-43(45)39-35-36-40-44)41(3)37-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h12-15,18-21,24-27,41-42H,4-11,16-17,22-23,28-40,44H2,1-3H3/b14-12-,15-13-,20-18-,21-19-,26-24-,27-25-.

What are the key properties of [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate?

[(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate has a molecular weight of 638.08 g/mol, XLogP of 13.23, 33 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(6Z,9Z,12Z,25Z,28Z,31Z)-18-methylheptatriaconta-6,9,12,25,28,31-hexaen-19-yl] 5-aminopentanoate is sourced from PubChem (CID 170129115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).