Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate

C₂₄H₃₈O₃ — CID 56680130

About Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate

Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate (PubChem CID 56680130) has the molecular formula C₂₄H₃₈O₃ and a molecular weight of 374.57 g/mol. Its IUPAC name is methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate.

Molecular Properties

• Compound Name: Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate
• PubChem CID: 56680130
• Molecular Formula: C₂₄H₃₈O₃
• Molecular Weight: 374.57 g/mol
• Exact Mass: 374.28
• IUPAC Name: methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate
• SMILES: CCCC/C=C\CCCCCCCCCc1cccc(OC)c1C(=O)OC
• InChI: InChI=1S/C24H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(26-2)23(21)24(25)27-3/h7-8,17,19-20H,4-6,9-16,18H2,1-3H3/b8-7-
• InChIKey: DWNSTHXHWNEYCU-FPLPWBNLSA-N
• XLogP: 6.89
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	374.57
LogP ≤ 5	6.89
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-methoxy-6-[(Z)-pentadec-10-enyl]benzoate?

The IUPAC name of Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate (CID 56680130) is methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate.

What is the SMILES notation for Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate?

The canonical SMILES for Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate is CCCC/C=C\CCCCCCCCCc1cccc(OC)c1C(=O)OC.

What is the InChIKey of Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate?

The InChIKey is DWNSTHXHWNEYCU-FPLPWBNLSA-N. The full InChI is InChI=1S/C24H38O3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-19-17-20-22(26-2)23(21)24(25)27-3/h7-8,17,19-20H,4-6,9-16,18H2,1-3H3/b8-7-.

What are the key properties of Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate?

Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate has a molecular weight of 374.57 g/mol, XLogP of 6.89, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-methoxy-6-[(Z)-pentadec-10-enyl]benzoate is sourced from PubChem (CID 56680130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 56680130 — identifiers, structure, computed properties (public domain)

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