methyl (E)-7-chloro-3-methylhept-2-enoate

C9H15ClO2 — CID 46934761

IUPACmethyl (E)-7-chloro-3-methylhept-2-enoate
SMILESCOC(=O)/C=C(\C)CCCCCl
InChIInChI=1S/C9H15ClO2/c1-8(5-3-4-6-10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7+
InChIKeyVEQPNQGGLCWDJZ-BQYQJAHWSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About methyl (E)-7-chloro-3-methylhept-2-enoate

methyl (E)-7-chloro-3-methylhept-2-enoate (PubChem CID 46934761) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is methyl (E)-7-chloro-3-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-chloro-3-methylhept-2-enoate
PubChem CID46934761
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namemethyl (E)-7-chloro-3-methylhept-2-enoate
SMILESCOC(=O)/C=C(\C)CCCCCl
InChIInChI=1S/C9H15ClO2/c1-8(5-3-4-6-10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7+
InChIKeyVEQPNQGGLCWDJZ-BQYQJAHWSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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

6-Chloro-3,7-dimethyl-2,7-octadienyl acetate
CID 6537011
ethyl (Z)-7-chloro-3-fluorohept-2-enoate
CID 138979950
methyl (Z)-3-chlorohept-2-enoate
CID 11105899
[(2E,6E)-10-chloro-3,7,11-trimethyldodeca-2,6,11-trienyl] acetate
CID 19981581
methyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135037936
methyl (E)-6-chlorohex-2-enoate
CID 12741274
(6-Chloro-3,7-dimethylocta-2,7-dienyl) acetate
CID 584614
(2Z)-6-Chloro-3,7-dimethyl-2,7-octadienol, acetate
CID 5372069
ethyl (E)-4-chlorohept-2-enoate
CID 20288692
6-Chloro-2-hexenoic acid methyl ester
CID 85444077
Ethyl 7-chlorohept-2-enoate
CID 11469562
methyl (2E)-6-chloro-3,7-dimethylocta-2,7-dienoate
CID 11843211

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-chloro-3-methylhept-2-enoate?
The IUPAC name of methyl (E)-7-chloro-3-methylhept-2-enoate (CID 46934761) is methyl (E)-7-chloro-3-methylhept-2-enoate.
What is the SMILES notation for methyl (E)-7-chloro-3-methylhept-2-enoate?
The canonical SMILES for methyl (E)-7-chloro-3-methylhept-2-enoate is COC(=O)/C=C(\C)CCCCCl.
What is the InChIKey of methyl (E)-7-chloro-3-methylhept-2-enoate?
The InChIKey is VEQPNQGGLCWDJZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-8(5-3-4-6-10)7-9(11)12-2/h7H,3-6H2,1-2H3/b8-7+.
What are the key properties of methyl (E)-7-chloro-3-methylhept-2-enoate?
methyl (E)-7-chloro-3-methylhept-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-chloro-3-methylhept-2-enoate is sourced from PubChem (CID 46934761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).