ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate

C9H15ClO2 — CID 145266780

IUPACethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)/C(Cl)=C/C(C)(C)C
InChIInChI=1S/C9H15ClO2/c1-5-12-8(11)7(10)6-9(2,3)4/h6H,5H2,1-4H3/b7-6-
InChIKeyHAZLUHMLVHHSIQ-SREVYHEPSA-N
MW190.67 g/mol
LogP2.72
Rot. Bonds2

About ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate

ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate (PubChem CID 145266780) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
PubChem CID145266780
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nameethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate
SMILESCCOC(=O)/C(Cl)=C/C(C)(C)C
InChIInChI=1S/C9H15ClO2/c1-5-12-8(11)7(10)6-9(2,3)4/h6H,5H2,1-4H3/b7-6-
InChIKeyHAZLUHMLVHHSIQ-SREVYHEPSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.72
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

ethyl 2-chloro-4,4,4-trifluorobut-2-enoate
CID 162716164
azane;ethyl 2,4,4-trimethylpent-2-enoate
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ethyl 4-amino-2-chlorobut-2-enoate
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(E)-3-chloro-4-ethoxy-4-oxobut-2-enoic acid
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ethyl (Z)-3-(carbamoylamino)-2-chloroprop-2-enoate
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ethyl 2-chloro-2-oxoacetate;hydrate
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CID 100936979
ethyl 3-chloro-2,3-dioxopropanoate
CID 15149748
CID 159370772
CID 159370772
ethyl 2,4,4-trimethylhept-2-enoate
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CID 6420312

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
The IUPAC name of ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate (CID 145266780) is ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate.
What is the SMILES notation for ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
The canonical SMILES for ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate is CCOC(=O)/C(Cl)=C/C(C)(C)C.
What is the InChIKey of ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
The InChIKey is HAZLUHMLVHHSIQ-SREVYHEPSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-5-12-8(11)7(10)6-9(2,3)4/h6H,5H2,1-4H3/b7-6-.
What are the key properties of ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate?
ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-chloro-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 145266780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).