Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate

C₁₃H₁₉ClO₂ — CID 155731518

About Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate

Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate (PubChem CID 155731518) has the molecular formula C₁₃H₁₉ClO₂ and a molecular weight of 242.75 g/mol. Its IUPAC name is methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate.

Molecular Properties

• Compound Name: Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate
• PubChem CID: 155731518
• Molecular Formula: C₁₃H₁₉ClO₂
• Molecular Weight: 242.75 g/mol
• Exact Mass: 242.11
• IUPAC Name: methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate
• SMILES: CCC/C=C(Cl)/C(=C\C=C(C)C)C(=O)OC
• InChI: InChI=1S/C13H19ClO2/c1-5-6-7-12(14)11(13(15)16-4)9-8-10(2)3/h7-9H,5-6H2,1-4H3/b11-9+,12-7-
• InChIKey: AXHRQJJZYDPTHK-WEYIAPCQSA-N
• XLogP: 3.97
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.75
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?

The IUPAC name of Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate (CID 155731518) is methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate.

What is the SMILES notation for Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?

The canonical SMILES for Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate is CCC/C=C(Cl)/C(=C\C=C(C)C)C(=O)OC.

What is the InChIKey of Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?

The InChIKey is AXHRQJJZYDPTHK-WEYIAPCQSA-N. The full InChI is InChI=1S/C13H19ClO2/c1-5-6-7-12(14)11(13(15)16-4)9-8-10(2)3/h7-9H,5-6H2,1-4H3/b11-9+,12-7-.

What are the key properties of Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate?

Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate has a molecular weight of 242.75 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (Z,2Z)-3-chloro-2-(3-methylbut-2-enylidene)hept-3-enoate is sourced from PubChem (CID 155731518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155731518 — identifiers, structure, computed properties (public domain)

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