methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate

C9H12Cl4O2 — CID 13085137

IUPACmethyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate
SMILESC=CC(C)C(Cl)(CC(Cl)(Cl)Cl)C(=O)OC
InChIInChI=1S/C9H12Cl4O2/c1-4-6(2)8(10,7(14)15-3)5-9(11,12)13/h4,6H,1,5H2,2-3H3
InChIKeySNQWDGJUVSBUKG-UHFFFAOYSA-N
MW294.01 g/mol
LogP3.72
Rot. Bonds4

About methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate

methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate (PubChem CID 13085137) has the molecular formula C9H12Cl4O2 and a molecular weight of 294.01 g/mol. Its IUPAC name is methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate
PubChem CID13085137
Molecular FormulaC9H12Cl4O2
Molecular Weight294.01 g/mol
Exact Mass291.96
IUPAC Namemethyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate
SMILESC=CC(C)C(Cl)(CC(Cl)(Cl)Cl)C(=O)OC
InChIInChI=1S/C9H12Cl4O2/c1-4-6(2)8(10,7(14)15-3)5-9(11,12)13/h4,6H,1,5H2,2-3H3
InChIKeySNQWDGJUVSBUKG-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.01
LogP ≤ 53.72
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate?
The IUPAC name of methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate (CID 13085137) is methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate?
The canonical SMILES for methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate is C=CC(C)C(Cl)(CC(Cl)(Cl)Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate?
The InChIKey is SNQWDGJUVSBUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl4O2/c1-4-6(2)8(10,7(14)15-3)5-9(11,12)13/h4,6H,1,5H2,2-3H3.
What are the key properties of methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate?
methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate has a molecular weight of 294.01 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-methyl-2-(2,2,2-trichloroethyl)pent-4-enoate is sourced from PubChem (CID 13085137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).