ethyl 2-chloro-2-methylpent-4-enoate

C8H13ClO2 — CID 46845976

IUPACethyl 2-chloro-2-methylpent-4-enoate
SMILESC=CCC(C)(Cl)C(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-4-6-8(3,9)7(10)11-5-2/h4H,1,5-6H2,2-3H3
InChIKeyOMRYFVZWDXGJCA-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.12
Rot. Bonds4

About ethyl 2-chloro-2-methylpent-4-enoate

ethyl 2-chloro-2-methylpent-4-enoate (PubChem CID 46845976) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is ethyl 2-chloro-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-chloro-2-methylpent-4-enoate
PubChem CID46845976
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Nameethyl 2-chloro-2-methylpent-4-enoate
SMILESC=CCC(C)(Cl)C(=O)OCC
InChIInChI=1S/C8H13ClO2/c1-4-6-8(3,9)7(10)11-5-2/h4H,1,5-6H2,2-3H3
InChIKeyOMRYFVZWDXGJCA-UHFFFAOYSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-chloro-2,3-dimethylbut-3-enoate
CID 14565730
Vpadscybwqacqz-uhfffaoysa-
CID 11149029
Propan-2-yl 2,2-dichloropent-4-enoate
CID 135032026
Dimethyl 2-chloro-2-prop-2-enylpropanedioate
CID 297200
Propanoic acid, 2-chloro, 4-pentenyl ester
CID 523725
Butanoic acid, 2-chloro, 1-methyl-3-butenyl ester
CID 527674
Butanoic acid, 2-chloro, 3-butenyl ester
CID 527680
Butanoic acid, 2-chloro, 4-pentenyl ester
CID 527681
Butanoic acid, 3-chloro, 4-pentenyl ester
CID 527693
2-Chloro-3-(chloromethyl)-4-pentenoic acid, ethyl ester
CID 533695
Ethyl 2-acetyl-2-chloropent-4-enoate
CID 14944590
Ethyl 2-chloropent-4-enoate
CID 12740743

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-2-methylpent-4-enoate?
The IUPAC name of ethyl 2-chloro-2-methylpent-4-enoate (CID 46845976) is ethyl 2-chloro-2-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-chloro-2-methylpent-4-enoate?
The canonical SMILES for ethyl 2-chloro-2-methylpent-4-enoate is C=CCC(C)(Cl)C(=O)OCC.
What is the InChIKey of ethyl 2-chloro-2-methylpent-4-enoate?
The InChIKey is OMRYFVZWDXGJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-4-6-8(3,9)7(10)11-5-2/h4H,1,5-6H2,2-3H3.
What are the key properties of ethyl 2-chloro-2-methylpent-4-enoate?
ethyl 2-chloro-2-methylpent-4-enoate 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 ethyl 2-chloro-2-methylpent-4-enoate is sourced from PubChem (CID 46845976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).