chloromethyl 2,2-dimethylpent-4-enoate

C8H13ClO2 — CID 151031310

IUPACchloromethyl 2,2-dimethylpent-4-enoate
SMILESC=CCC(C)(C)C(=O)OCCl
InChIInChI=1S/C8H13ClO2/c1-4-5-8(2,3)7(10)11-6-9/h4H,1,5-6H2,2-3H3
InChIKeyMACSJRKQTNJMIC-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.33
Rot. Bonds4

About chloromethyl 2,2-dimethylpent-4-enoate

chloromethyl 2,2-dimethylpent-4-enoate (PubChem CID 151031310) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is chloromethyl 2,2-dimethylpent-4-enoate.

Molecular Properties

Compound Namechloromethyl 2,2-dimethylpent-4-enoate
PubChem CID151031310
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namechloromethyl 2,2-dimethylpent-4-enoate
SMILESC=CCC(C)(C)C(=O)OCCl
InChIInChI=1S/C8H13ClO2/c1-4-5-8(2,3)7(10)11-6-9/h4H,1,5-6H2,2-3H3
InChIKeyMACSJRKQTNJMIC-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.64
LogP ≤ 52.33
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 chloromethyl 2,2-dimethylpent-4-enoate?
The IUPAC name of chloromethyl 2,2-dimethylpent-4-enoate (CID 151031310) is chloromethyl 2,2-dimethylpent-4-enoate.
What is the SMILES notation for chloromethyl 2,2-dimethylpent-4-enoate?
The canonical SMILES for chloromethyl 2,2-dimethylpent-4-enoate is C=CCC(C)(C)C(=O)OCCl.
What is the InChIKey of chloromethyl 2,2-dimethylpent-4-enoate?
The InChIKey is MACSJRKQTNJMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-4-5-8(2,3)7(10)11-6-9/h4H,1,5-6H2,2-3H3.
What are the key properties of chloromethyl 2,2-dimethylpent-4-enoate?
chloromethyl 2,2-dimethylpent-4-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2,2-dimethylpent-4-enoate is sourced from PubChem (CID 151031310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).