methyl 2-chloro-3-ethylpent-2-enoate

C8H13ClO2 — CID 19898055

IUPACmethyl 2-chloro-3-ethylpent-2-enoate
SMILESCCC(CC)=C(Cl)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-4-6(5-2)7(9)8(10)11-3/h4-5H2,1-3H3
InChIKeyMEDDKYUDANFLRP-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.47
Rot. Bonds3

About methyl 2-chloro-3-ethylpent-2-enoate

methyl 2-chloro-3-ethylpent-2-enoate (PubChem CID 19898055) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl 2-chloro-3-ethylpent-2-enoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-ethylpent-2-enoate
PubChem CID19898055
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl 2-chloro-3-ethylpent-2-enoate
SMILESCCC(CC)=C(Cl)C(=O)OC
InChIInChI=1S/C8H13ClO2/c1-4-6(5-2)7(9)8(10)11-3/h4-5H2,1-3H3
InChIKeyMEDDKYUDANFLRP-UHFFFAOYSA-N
XLogP2.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-ethylpent-2-enoate?
The IUPAC name of methyl 2-chloro-3-ethylpent-2-enoate (CID 19898055) is methyl 2-chloro-3-ethylpent-2-enoate.
What is the SMILES notation for methyl 2-chloro-3-ethylpent-2-enoate?
The canonical SMILES for methyl 2-chloro-3-ethylpent-2-enoate is CCC(CC)=C(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-3-ethylpent-2-enoate?
The InChIKey is MEDDKYUDANFLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-4-6(5-2)7(9)8(10)11-3/h4-5H2,1-3H3.
What are the key properties of methyl 2-chloro-3-ethylpent-2-enoate?
methyl 2-chloro-3-ethylpent-2-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-ethylpent-2-enoate is sourced from PubChem (CID 19898055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).