Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate

C₂₆H₄₂O₃ — CID 56683477

About Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate

Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate (PubChem CID 56683477) has the molecular formula C₂₆H₄₂O₃ and a molecular weight of 402.62 g/mol. Its IUPAC name is methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate.

Molecular Properties

• Compound Name: Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate
• PubChem CID: 56683477
• Molecular Formula: C₂₆H₄₂O₃
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.31
• IUPAC Name: methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate
• SMILES: CCCCCC/C=C\CCCCCCCCCc1cccc(OC)c1C(=O)OC
• InChI: InChI=1S/C26H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(28-2)25(23)26(27)29-3/h9-10,19,21-22H,4-8,11-18,20H2,1-3H3/b10-9-
• InChIKey: OWEILIZLTWHWKK-KTKRTIGZSA-N
• XLogP: 7.67
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	7.67
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate?

The IUPAC name of Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate (CID 56683477) is methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate.

What is the SMILES notation for Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate?

The canonical SMILES for Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate is CCCCCC/C=C\CCCCCCCCCc1cccc(OC)c1C(=O)OC.

What is the InChIKey of Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate?

The InChIKey is OWEILIZLTWHWKK-KTKRTIGZSA-N. The full InChI is InChI=1S/C26H42O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23-21-19-22-24(28-2)25(23)26(27)29-3/h9-10,19,21-22H,4-8,11-18,20H2,1-3H3/b10-9-.

What are the key properties of Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate?

Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate has a molecular weight of 402.62 g/mol, XLogP of 7.67, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[(Z)-heptadec-10-enyl]-6-methoxybenzoate is sourced from PubChem (CID 56683477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56683477 — identifiers, structure, computed properties (public domain)

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