methyl (E)-7-chloro-4-methylhept-4-enoate

C9H15ClO2 — CID 134995774

IUPACmethyl (E)-7-chloro-4-methylhept-4-enoate
SMILESCOC(=O)CC/C(C)=C/CCCl
InChIInChI=1S/C9H15ClO2/c1-8(4-3-7-10)5-6-9(11)12-2/h4H,3,5-7H2,1-2H3/b8-4+
InChIKeyOFHPSTITRRJGCO-XBXARRHUSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About methyl (E)-7-chloro-4-methylhept-4-enoate

methyl (E)-7-chloro-4-methylhept-4-enoate (PubChem CID 134995774) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is methyl (E)-7-chloro-4-methylhept-4-enoate.

Molecular Properties

Compound Namemethyl (E)-7-chloro-4-methylhept-4-enoate
PubChem CID134995774
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Namemethyl (E)-7-chloro-4-methylhept-4-enoate
SMILESCOC(=O)CC/C(C)=C/CCCl
InChIInChI=1S/C9H15ClO2/c1-8(4-3-7-10)5-6-9(11)12-2/h4H,3,5-7H2,1-2H3/b8-4+
InChIKeyOFHPSTITRRJGCO-XBXARRHUSA-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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-Heptenoic acid, 6-methyl-, methyl ester
CID 557455
methyl (E,7E)-7-(chloromethylidene)dec-4-enoate
CID 60143577
Methyl 4,8-dimethylnona-4,8-dienoate
CID 129749403
Methyl 4,8-dimethyldeca-4,8-dienoate
CID 129749472
methyl (E)-4-methylhept-4-enoate
CID 134916588
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
ethyl (E)-7-chlorohept-5-enoate
CID 20392011
Ethyl 7-chlorohept-5-enoate
CID 54540919
Methyl 7-chlorohept-5-enoate
CID 54573393
Ethyl 7-chloro-4-methylhept-4-enoate
CID 71375969
Methyl 4-methylhex-4-enoate
CID 73829420
methyl (E)-9-chloronon-4-enoate
CID 88743052

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-chloro-4-methylhept-4-enoate?
The IUPAC name of methyl (E)-7-chloro-4-methylhept-4-enoate (CID 134995774) is methyl (E)-7-chloro-4-methylhept-4-enoate.
What is the SMILES notation for methyl (E)-7-chloro-4-methylhept-4-enoate?
The canonical SMILES for methyl (E)-7-chloro-4-methylhept-4-enoate is COC(=O)CC/C(C)=C/CCCl.
What is the InChIKey of methyl (E)-7-chloro-4-methylhept-4-enoate?
The InChIKey is OFHPSTITRRJGCO-XBXARRHUSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-8(4-3-7-10)5-6-9(11)12-2/h4H,3,5-7H2,1-2H3/b8-4+.
What are the key properties of methyl (E)-7-chloro-4-methylhept-4-enoate?
methyl (E)-7-chloro-4-methylhept-4-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-4-methylhept-4-enoate is sourced from PubChem (CID 134995774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).