methyl (2Z)-5-chloro-2-ethylidenepentanoate

C8H13ClO2 — CID 91622650

IUPACmethyl (2Z)-5-chloro-2-ethylidenepentanoate
SMILESC/C=C(/CCCCl)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-3-7(5-4-6-9)8(10)11-2/h3H,4-6H2,1-2H3/b7-3-
InChIKeyXYQSIXKHFCXGTO-CLTKARDFSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds4

About methyl (2Z)-5-chloro-2-ethylidenepentanoate

methyl (2Z)-5-chloro-2-ethylidenepentanoate (PubChem CID 91622650) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl (2Z)-5-chloro-2-ethylidenepentanoate.

Molecular Properties

Compound Namemethyl (2Z)-5-chloro-2-ethylidenepentanoate
PubChem CID91622650
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl (2Z)-5-chloro-2-ethylidenepentanoate
SMILESC/C=C(/CCCCl)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-3-7(5-4-6-9)8(10)11-2/h3H,4-6H2,1-2H3/b7-3-
InChIKeyXYQSIXKHFCXGTO-CLTKARDFSA-N
XLogP2.12
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 ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-propylpent-2-enoate
CID 10241045
Ethyl 6-chlorocyclohexene-1-carboxylate
CID 102259204
dimethyl (2Z)-2-propyl-2-butenedioate
CID 11769238
methyl (E)-7-chloro-3-methylhept-2-enoate
CID 46934761
methyl (E)-7-chloro-4-methylhept-4-enoate
CID 134995774
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
ethyl (E)-5-chloro-2-ethylpent-2-enoate
CID 13484268
methyl (Z)-6-chloro-2-(chloromethyl)hex-2-enoate
CID 13508261
Ethyl 4-chloro-2-methylcyclohexa-1,3-diene-1-carboxylate
CID 9877668
dimethyl (E)-2-propylbut-2-enedioate
CID 13122840
ethyl (E)-6-chloro-3-methylhex-2-enoate
CID 13777404
methyl (2E)-2-ethylidenepentanoate
CID 14934853

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-5-chloro-2-ethylidenepentanoate?
The IUPAC name of methyl (2Z)-5-chloro-2-ethylidenepentanoate (CID 91622650) is methyl (2Z)-5-chloro-2-ethylidenepentanoate.
What is the SMILES notation for methyl (2Z)-5-chloro-2-ethylidenepentanoate?
The canonical SMILES for methyl (2Z)-5-chloro-2-ethylidenepentanoate is C/C=C(/CCCCl)C(=O)OC.
What is the InChIKey of methyl (2Z)-5-chloro-2-ethylidenepentanoate?
The InChIKey is XYQSIXKHFCXGTO-CLTKARDFSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-3-7(5-4-6-9)8(10)11-2/h3H,4-6H2,1-2H3/b7-3-.
What are the key properties of methyl (2Z)-5-chloro-2-ethylidenepentanoate?
methyl (2Z)-5-chloro-2-ethylidenepentanoate has a molecular weight of 176.64 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-5-chloro-2-ethylidenepentanoate is sourced from PubChem (CID 91622650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).