methyl 2-chloro-2-methylpent-4-enoate

C7H11ClO2 — CID 14293500

IUPACmethyl 2-chloro-2-methylpent-4-enoate
SMILESC=CCC(C)(Cl)C(=O)OC
InChIInChI=1S/C7H11ClO2/c1-4-5-7(2,8)6(9)10-3/h4H,1,5H2,2-3H3
InChIKeyGAOOGZJRNQUENW-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds3

About methyl 2-chloro-2-methylpent-4-enoate

methyl 2-chloro-2-methylpent-4-enoate (PubChem CID 14293500) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is methyl 2-chloro-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-methylpent-4-enoate
PubChem CID14293500
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namemethyl 2-chloro-2-methylpent-4-enoate
SMILESC=CCC(C)(Cl)C(=O)OC
InChIInChI=1S/C7H11ClO2/c1-4-5-7(2,8)6(9)10-3/h4H,1,5H2,2-3H3
InChIKeyGAOOGZJRNQUENW-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.62
LogP ≤ 51.73
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-2-methylpent-4-enoate?
The IUPAC name of methyl 2-chloro-2-methylpent-4-enoate (CID 14293500) is methyl 2-chloro-2-methylpent-4-enoate.
What is the SMILES notation for methyl 2-chloro-2-methylpent-4-enoate?
The canonical SMILES for methyl 2-chloro-2-methylpent-4-enoate is C=CCC(C)(Cl)C(=O)OC.
What is the InChIKey of methyl 2-chloro-2-methylpent-4-enoate?
The InChIKey is GAOOGZJRNQUENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-4-5-7(2,8)6(9)10-3/h4H,1,5H2,2-3H3.
What are the key properties of methyl 2-chloro-2-methylpent-4-enoate?
methyl 2-chloro-2-methylpent-4-enoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-methylpent-4-enoate is sourced from PubChem (CID 14293500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).