(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene

C42H78O3 — CID 162350463

About (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene

(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene (PubChem CID 162350463) has the molecular formula C42H78O3 and a molecular weight of 631.08 g/mol. Its IUPAC name is (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene.

Molecular Properties

• Compound Name: (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene
• PubChem CID: 162350463
• Molecular Formula: C42H78O3
• Molecular Weight: 631.08 g/mol
• Exact Mass: 630.60
• IUPAC Name: (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene
• SMILES: CCCC/C=C\C=C\CCCCC(OCCCCCCCC)OC(CCCC/C=C/C=C\CCCC)OCCCCCCCC
• InChI: InChI=1S/C42H78O3/c1-5-9-13-17-21-23-25-27-29-33-37-41(43-39-35-31-19-15-11-7-3)45-42(44-40-36-32-20-16-12-8-4)38-34-30-28-26-24-22-18-14-10-6-2/h17-18,21-26,41-42H,5-16,19-20,27-40H2,1-4H3/b21-17-,22-18-,25-23+,26-24+
• InChIKey: ZPBHFAVJJJZHDF-KZZXUPGNSA-N
• XLogP: 14.14
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 36
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.08
LogP ≤ 5	14.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene?

The IUPAC name of (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene (CID 162350463) is (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene.

What is the SMILES notation for (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene?

The canonical SMILES for (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene is CCCC/C=C\C=C\CCCCC(OCCCCCCCC)OC(CCCC/C=C/C=C\CCCC)OCCCCCCCC.

What is the InChIKey of (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene?

The InChIKey is ZPBHFAVJJJZHDF-KZZXUPGNSA-N. The full InChI is InChI=1S/C42H78O3/c1-5-9-13-17-21-23-25-27-29-33-37-41(43-39-35-31-19-15-11-7-3)45-42(44-40-36-32-20-16-12-8-4)38-34-30-28-26-24-22-18-14-10-6-2/h17-18,21-26,41-42H,5-16,19-20,27-40H2,1-4H3/b21-17-,22-18-,25-23+,26-24+.

What are the key properties of (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene?

(5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene has a molecular weight of 631.08 g/mol, XLogP of 14.14, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z,7E)-13-octoxy-13-[(6E,8Z)-1-octoxytrideca-6,8-dienoxy]trideca-5,7-diene is sourced from PubChem (CID 162350463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).