methyl 5-chloro-2-methylpent-2-enoate

C7H11ClO2 — CID 123359995

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

About methyl 5-chloro-2-methylpent-2-enoate

methyl 5-chloro-2-methylpent-2-enoate (PubChem CID 123359995) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is methyl 5-chloro-2-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-methylpent-2-enoate
PubChem CID123359995
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namemethyl 5-chloro-2-methylpent-2-enoate
SMILESCOC(=O)C(C)=CCCCl
InChIInChI=1S/C7H11ClO2/c1-6(4-3-5-8)7(9)10-2/h4H,3,5H2,1-2H3
InChIKeyXRYWNQKQGJNYNQ-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-methylpent-2-enoate?
The IUPAC name of methyl 5-chloro-2-methylpent-2-enoate (CID 123359995) is methyl 5-chloro-2-methylpent-2-enoate.
What is the SMILES notation for methyl 5-chloro-2-methylpent-2-enoate?
The canonical SMILES for methyl 5-chloro-2-methylpent-2-enoate is COC(=O)C(C)=CCCCl.
What is the InChIKey of methyl 5-chloro-2-methylpent-2-enoate?
The InChIKey is XRYWNQKQGJNYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-6(4-3-5-8)7(9)10-2/h4H,3,5H2,1-2H3.
What are the key properties of methyl 5-chloro-2-methylpent-2-enoate?
methyl 5-chloro-2-methylpent-2-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 5-chloro-2-methylpent-2-enoate is sourced from PubChem (CID 123359995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).