methyl 2,2-dichloro-3,3-dimethylpent-4-enoate

C8H12Cl2O2 — CID 12587229

IUPACmethyl 2,2-dichloro-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C8H12Cl2O2/c1-5-7(2,3)8(9,10)6(11)12-4/h5H,1H2,2-4H3
InChIKeyDRYFACWJAKGPJK-UHFFFAOYSA-N
MW211.09 g/mol
LogP2.55
Rot. Bonds3

About methyl 2,2-dichloro-3,3-dimethylpent-4-enoate

methyl 2,2-dichloro-3,3-dimethylpent-4-enoate (PubChem CID 12587229) has the molecular formula C8H12Cl2O2 and a molecular weight of 211.09 g/mol. Its IUPAC name is methyl 2,2-dichloro-3,3-dimethylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2,2-dichloro-3,3-dimethylpent-4-enoate
PubChem CID12587229
Molecular FormulaC8H12Cl2O2
Molecular Weight211.09 g/mol
Exact Mass210.02
IUPAC Namemethyl 2,2-dichloro-3,3-dimethylpent-4-enoate
SMILESC=CC(C)(C)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C8H12Cl2O2/c1-5-7(2,3)8(9,10)6(11)12-4/h5H,1H2,2-4H3
InChIKeyDRYFACWJAKGPJK-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.09
LogP ≤ 52.55
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'}

Analyze methyl 2,2-dichloro-3,3-dimethylpent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dichloro-3,3-dimethylpent-4-enoate?
The IUPAC name of methyl 2,2-dichloro-3,3-dimethylpent-4-enoate (CID 12587229) is methyl 2,2-dichloro-3,3-dimethylpent-4-enoate.
What is the SMILES notation for methyl 2,2-dichloro-3,3-dimethylpent-4-enoate?
The canonical SMILES for methyl 2,2-dichloro-3,3-dimethylpent-4-enoate is C=CC(C)(C)C(Cl)(Cl)C(=O)OC.
What is the InChIKey of methyl 2,2-dichloro-3,3-dimethylpent-4-enoate?
The InChIKey is DRYFACWJAKGPJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O2/c1-5-7(2,3)8(9,10)6(11)12-4/h5H,1H2,2-4H3.
What are the key properties of methyl 2,2-dichloro-3,3-dimethylpent-4-enoate?
methyl 2,2-dichloro-3,3-dimethylpent-4-enoate has a molecular weight of 211.09 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dichloro-3,3-dimethylpent-4-enoate is sourced from PubChem (CID 12587229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).