(10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid

C38H66O4 — CID 141433341

About (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid

(10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid (PubChem CID 141433341) has the molecular formula C38H66O4 and a molecular weight of 586.94 g/mol. Its IUPAC name is (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid.

Molecular Properties

• Compound Name: (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid
• PubChem CID: 141433341
• Molecular Formula: C38H66O4
• Molecular Weight: 586.94 g/mol
• Exact Mass: 586.50
• IUPAC Name: (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid
• SMILES: CCCCC/C=C\C/C=C\CCCCCCC(C(=O)OC)C(C)(CCCCCC/C=C\C/C=C\CCCCC)C(=O)O
• InChI: InChI=1S/C38H66O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36(39)42-4)38(3,37(40)41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,35H,5-12,17-18,23-34H2,1-4H3,(H,40,41)/b15-13-,16-14-,21-19-,22-20-
• InChIKey: RHJOIALIYXKBHV-KWXKLSQISA-N
• XLogP: 11.71
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 29
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.94
LogP ≤ 5	11.71
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 (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid?

The IUPAC name of (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid (CID 141433341) is (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid.

What is the SMILES notation for (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid?

The canonical SMILES for (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid is CCCCC/C=C\C/C=C\CCCCCCC(C(=O)OC)C(C)(CCCCCC/C=C\C/C=C\CCCCC)C(=O)O.

What is the InChIKey of (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid?

The InChIKey is RHJOIALIYXKBHV-KWXKLSQISA-N. The full InChI is InChI=1S/C38H66O4/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(36(39)42-4)38(3,37(40)41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h13-16,19-22,35H,5-12,17-18,23-34H2,1-4H3,(H,40,41)/b15-13-,16-14-,21-19-,22-20-.

What are the key properties of (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid?

(10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid has a molecular weight of 586.94 g/mol, XLogP of 11.71, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (10Z,13Z)-2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-methoxycarbonyl-2-methylnonadeca-10,13-dienoic acid is sourced from PubChem (CID 141433341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).