methyl (Z)-2-chlorohept-2-enoate

C8H13ClO2 — CID 14470395

IUPACmethyl (Z)-2-chlorohept-2-enoate
SMILESCCCC/C=C(\Cl)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-3-4-5-6-7(9)8(10)11-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyIKFPYSYMSONWMB-SREVYHEPSA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds4

About methyl (Z)-2-chlorohept-2-enoate

methyl (Z)-2-chlorohept-2-enoate (PubChem CID 14470395) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl (Z)-2-chlorohept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-chlorohept-2-enoate
PubChem CID14470395
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl (Z)-2-chlorohept-2-enoate
SMILESCCCC/C=C(\Cl)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-3-4-5-6-7(9)8(10)11-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyIKFPYSYMSONWMB-SREVYHEPSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-chlorodec-2-enoate
CID 102479057
methyl (Z)-3-chlorohept-2-enoate
CID 11105899
methyl (2Z)-2-chloro-2-pentenoate
CID 11829609
methyl (E)-2-chloropent-2-enoate
CID 14470392
methyl (Z)-2-chloro-4-methylpent-2-enoate
CID 14470393
methyl (E)-2-chloro-4-methylpent-2-enoate
CID 14470394
Chloro octadecenoic acid methyl ester
CID 129727135
1-Chloro-1-ethoxycarbonyl-3-oxo-but-1-ene
CID 132281800
3-Methyl-2-chlorohept-2-enoic acid, methyl ester
CID 6423319
ethyl (Z)-2-chloro-4-methylpent-2-enoate
CID 14170060
Methyl 2-chloro-3-ethylpent-2-enoate
CID 19898055
2-Chloro-2-pentenoic acid methyl ester
CID 57374109

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-chlorohept-2-enoate?
The IUPAC name of methyl (Z)-2-chlorohept-2-enoate (CID 14470395) is methyl (Z)-2-chlorohept-2-enoate.
What is the SMILES notation for methyl (Z)-2-chlorohept-2-enoate?
The canonical SMILES for methyl (Z)-2-chlorohept-2-enoate is CCCC/C=C(\Cl)C(=O)OC.
What is the InChIKey of methyl (Z)-2-chlorohept-2-enoate?
The InChIKey is IKFPYSYMSONWMB-SREVYHEPSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-4-5-6-7(9)8(10)11-2/h6H,3-5H2,1-2H3/b7-6-.
What are the key properties of methyl (Z)-2-chlorohept-2-enoate?
methyl (Z)-2-chlorohept-2-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-chlorohept-2-enoate is sourced from PubChem (CID 14470395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).