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

C8H12BrClO2 — CID 5324131

IUPACmethyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate
SMILESCOC(=O)/C(=C/CCCCl)CBr
InChIInChI=1S/C8H12BrClO2/c1-12-8(11)7(6-9)4-2-3-5-10/h4H,2-3,5-6H2,1H3/b7-4+
InChIKeyMNMKZEOZPJLQFK-QPJJXVBHSA-N
MW255.54 g/mol
LogP2.50
Rot. Bonds5

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

methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate (PubChem CID 5324131) has the molecular formula C8H12BrClO2 and a molecular weight of 255.54 g/mol. Its IUPAC name is methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate
PubChem CID5324131
Molecular FormulaC8H12BrClO2
Molecular Weight255.54 g/mol
Exact Mass253.97
IUPAC Namemethyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate
SMILESCOC(=O)/C(=C/CCCCl)CBr
InChIInChI=1S/C8H12BrClO2/c1-12-8(11)7(6-9)4-2-3-5-10/h4H,2-3,5-6H2,1H3/b7-4+
InChIKeyMNMKZEOZPJLQFK-QPJJXVBHSA-N
XLogP2.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.54
LogP ≤ 52.50
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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Related Compounds

Methyl 2-(bromomethyl)hex-2-enoate
CID 53942542
methyl (2Z)-2-(bromomethyl)hex-2-enoate
CID 642271
methyl (Z)-6-chloro-2-(chloromethyl)hex-2-enoate
CID 13508261
methyl (E)-2-(bromomethyl)hept-2-enoate
CID 58668280
Methyl 2-(bromomethyl)hept-2-enoate
CID 71428340
Ethyl 2-(chloromethyl)hex-2-enoate
CID 86137647
methyl (Z)-2-(bromomethyl)hept-2-enoate
CID 118213830
Methyl 5-chloro-2-methylpent-2-enoate
CID 123359995
Methyl 2-(chloromethyl)pent-2-enoate
CID 140030739
Methyl 2-(chloromethyl)hex-2-enoate
CID 140030748
methyl (E)-5-chloro-2-methylpent-2-enoate
CID 142026806
methyl (2E,4E)-2-[(E)-1-bromobut-2-en-2-yl]-5-chloropenta-2,4-dienoate
CID 142235595

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate?
The IUPAC name of methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate (CID 5324131) is methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate.
What is the SMILES notation for methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate?
The canonical SMILES for methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate is COC(=O)/C(=C/CCCCl)CBr.
What is the InChIKey of methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate?
The InChIKey is MNMKZEOZPJLQFK-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H12BrClO2/c1-12-8(11)7(6-9)4-2-3-5-10/h4H,2-3,5-6H2,1H3/b7-4+.
What are the key properties of methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate?
methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate has a molecular weight of 255.54 g/mol, XLogP of 2.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(bromomethyl)-6-chlorohex-2-enoate is sourced from PubChem (CID 5324131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).