methyl (Z)-6-chlorohex-2-enoate

C7H11ClO2 — CID 12741273

IUPACmethyl (Z)-6-chlorohex-2-enoate
SMILESCOC(=O)/C=C\CCCCl
InChIInChI=1S/C7H11ClO2/c1-10-7(9)5-3-2-4-6-8/h3,5H,2,4,6H2,1H3/b5-3-
InChIKeyKKTDRMSDCIROTM-HYXAFXHYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds4

About methyl (Z)-6-chlorohex-2-enoate

methyl (Z)-6-chlorohex-2-enoate (PubChem CID 12741273) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is methyl (Z)-6-chlorohex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-chlorohex-2-enoate
PubChem CID12741273
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namemethyl (Z)-6-chlorohex-2-enoate
SMILESCOC(=O)/C=C\CCCCl
InChIInChI=1S/C7H11ClO2/c1-10-7(9)5-3-2-4-6-8/h3,5H,2,4,6H2,1H3/b5-3-
InChIKeyKKTDRMSDCIROTM-HYXAFXHYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-6-chlorohex-2-enoate?
The IUPAC name of methyl (Z)-6-chlorohex-2-enoate (CID 12741273) is methyl (Z)-6-chlorohex-2-enoate.
What is the SMILES notation for methyl (Z)-6-chlorohex-2-enoate?
The canonical SMILES for methyl (Z)-6-chlorohex-2-enoate is COC(=O)/C=C\CCCCl.
What is the InChIKey of methyl (Z)-6-chlorohex-2-enoate?
The InChIKey is KKTDRMSDCIROTM-HYXAFXHYSA-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 methyl (Z)-6-chlorohex-2-enoate?
methyl (Z)-6-chlorohex-2-enoate 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 methyl (Z)-6-chlorohex-2-enoate is sourced from PubChem (CID 12741273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).