methyl (Z)-3-chlorohept-2-enoate

C8H13ClO2 — CID 11105899

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

About methyl (Z)-3-chlorohept-2-enoate

methyl (Z)-3-chlorohept-2-enoate (PubChem CID 11105899) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl (Z)-3-chlorohept-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-chlorohept-2-enoate
PubChem CID11105899
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl (Z)-3-chlorohept-2-enoate
SMILESCCCC/C(Cl)=C/C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-3-4-5-7(9)6-8(10)11-2/h6H,3-5H2,1-2H3/b7-6-
InChIKeyBCNBLEMNHDGZRE-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 2-chloro-1-propene-1,3-dicarboxylate
CID 6380257
6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
ethyl (Z)-7-chloro-3-fluorohept-2-enoate
CID 138979950
2-Pentenedioic acid, 3-chloro-, dimethyl ester, (E)-
CID 4179824
Methyl 3-chloro-4,4-dimethylpent-2-enoate
CID 73102453
methyl (Z)-3-chloro-3-(cyclohexen-1-yl)prop-2-enoate
CID 135037936
methyl (E)-6-chlorohex-2-enoate
CID 12741274
ethyl (E)-6-chloro-3-fluorohex-2-enoate
CID 139673731
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 (Z)-3-chlorohept-2-enoate?
The IUPAC name of methyl (Z)-3-chlorohept-2-enoate (CID 11105899) is methyl (Z)-3-chlorohept-2-enoate.
What is the SMILES notation for methyl (Z)-3-chlorohept-2-enoate?
The canonical SMILES for methyl (Z)-3-chlorohept-2-enoate is CCCC/C(Cl)=C/C(=O)OC.
What is the InChIKey of methyl (Z)-3-chlorohept-2-enoate?
The InChIKey is BCNBLEMNHDGZRE-SREVYHEPSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-4-5-7(9)6-8(10)11-2/h6H,3-5H2,1-2H3/b7-6-.
What are the key properties of methyl (Z)-3-chlorohept-2-enoate?
methyl (Z)-3-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)-3-chlorohept-2-enoate is sourced from PubChem (CID 11105899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).