KKTDRMSDCIROTM-HWKANZROSA-N

C₇H₁₁ClO₂ — CID 12741274

About KKTDRMSDCIROTM-HWKANZROSA-N

KKTDRMSDCIROTM-HWKANZROSA-N (PubChem CID 12741274) has the molecular formula C₇H₁₁ClO₂ and a molecular weight of 162.62 g/mol. Its IUPAC name is methyl (E)-6-chlorohex-2-enoate.

Molecular Properties

• Compound Name: KKTDRMSDCIROTM-HWKANZROSA-N
• PubChem CID: 12741274
• Molecular Formula: C₇H₁₁ClO₂
• Molecular Weight: 162.62 g/mol
• Exact Mass: 162.04
• IUPAC Name: methyl (E)-6-chlorohex-2-enoate
• SMILES: COC(=O)/C=C/CCCCl
• InChI: InChI=1S/C7H11ClO2/c1-10-7(9)5-3-2-4-6-8/h3,5H,2,4,6H2,1H3/b5-3+
• InChIKey: KKTDRMSDCIROTM-HWKANZROSA-N
• XLogP: 1.73
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 10
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	162.62
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of KKTDRMSDCIROTM-HWKANZROSA-N?

The IUPAC name of KKTDRMSDCIROTM-HWKANZROSA-N (CID 12741274) is methyl (E)-6-chlorohex-2-enoate.

What is the SMILES notation for KKTDRMSDCIROTM-HWKANZROSA-N?

The canonical SMILES for KKTDRMSDCIROTM-HWKANZROSA-N is COC(=O)/C=C/CCCCl.

What is the InChIKey of KKTDRMSDCIROTM-HWKANZROSA-N?

The InChIKey is KKTDRMSDCIROTM-HWKANZROSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-10-7(9)5-3-2-4-6-8/h3,5H,2,4,6H2,1H3/b5-3+.

What are the key properties of KKTDRMSDCIROTM-HWKANZROSA-N?

KKTDRMSDCIROTM-HWKANZROSA-N has a molecular weight of 162.62 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for KKTDRMSDCIROTM-HWKANZROSA-N is sourced from PubChem (CID 12741274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 12741274 — identifiers, structure, computed properties (public domain)

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