ethyl (E)-5-chloro-2-ethylpent-2-enoate

C9H15ClO2 — CID 13484268

IUPACethyl (E)-5-chloro-2-ethylpent-2-enoate
SMILESCCOC(=O)/C(=C/CCCl)CC
InChIInChI=1S/C9H15ClO2/c1-3-8(6-5-7-10)9(11)12-4-2/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyMYVXRXBJZRVSCK-SOFGYWHQSA-N
MW190.67 g/mol
LogP2.51
Rot. Bonds5

About ethyl (E)-5-chloro-2-ethylpent-2-enoate

ethyl (E)-5-chloro-2-ethylpent-2-enoate (PubChem CID 13484268) has the molecular formula C9H15ClO2 and a molecular weight of 190.67 g/mol. Its IUPAC name is ethyl (E)-5-chloro-2-ethylpent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-5-chloro-2-ethylpent-2-enoate
PubChem CID13484268
Molecular FormulaC9H15ClO2
Molecular Weight190.67 g/mol
Exact Mass190.08
IUPAC Nameethyl (E)-5-chloro-2-ethylpent-2-enoate
SMILESCCOC(=O)/C(=C/CCCl)CC
InChIInChI=1S/C9H15ClO2/c1-3-8(6-5-7-10)9(11)12-4-2/h6H,3-5,7H2,1-2H3/b8-6+
InChIKeyMYVXRXBJZRVSCK-SOFGYWHQSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 52.51
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

5-(Chloromethyl)-3-methylfuran-2(5H)-one
CID 13251181
6-Chloro-trans-2-hexenoic acid ethyl ester
CID 13591811
2-Butenoic acid, 2-ethyl-, ethyl ester, (E)-
CID 12914701
ethyl (E)-4-chlorohex-2-enoate
CID 20288683
ethyl (E)-2-ethylpent-2-enoate
CID 87786237
ethyl (Z)-2-ethylbut-2-enoate
CID 21608964
2-Chloroethyl maleic anhydride
CID 129675068
(z)-Ethyl 2-(chloromethyl)pent-2-enoate
CID 129713528
3-Chloromethyl-5,6-dihydropyran-2-one
CID 129860535
[(E)-4-chloro-2-methylpent-2-enyl] acetate
CID 134980704
methyl (2E)-5-chloro-2-ethylidenepentanoate
CID 135018725
Clitolactone
CID 163067568

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-chloro-2-ethylpent-2-enoate?
The IUPAC name of ethyl (E)-5-chloro-2-ethylpent-2-enoate (CID 13484268) is ethyl (E)-5-chloro-2-ethylpent-2-enoate.
What is the SMILES notation for ethyl (E)-5-chloro-2-ethylpent-2-enoate?
The canonical SMILES for ethyl (E)-5-chloro-2-ethylpent-2-enoate is CCOC(=O)/C(=C/CCCl)CC.
What is the InChIKey of ethyl (E)-5-chloro-2-ethylpent-2-enoate?
The InChIKey is MYVXRXBJZRVSCK-SOFGYWHQSA-N. The full InChI is InChI=1S/C9H15ClO2/c1-3-8(6-5-7-10)9(11)12-4-2/h6H,3-5,7H2,1-2H3/b8-6+.
What are the key properties of ethyl (E)-5-chloro-2-ethylpent-2-enoate?
ethyl (E)-5-chloro-2-ethylpent-2-enoate has a molecular weight of 190.67 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-chloro-2-ethylpent-2-enoate is sourced from PubChem (CID 13484268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).