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

C7H10Cl2O2 — CID 13085117

IUPACmethyl 2,2-dichloro-3-methylpent-4-enoate
SMILESC=CC(C)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C7H10Cl2O2/c1-4-5(2)7(8,9)6(10)11-3/h4-5H,1H2,2-3H3
InChIKeyMBXPPUZISYPBMT-UHFFFAOYSA-N
MW197.06 g/mol
LogP2.16
Rot. Bonds3

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

methyl 2,2-dichloro-3-methylpent-4-enoate (PubChem CID 13085117) has the molecular formula C7H10Cl2O2 and a molecular weight of 197.06 g/mol. Its IUPAC name is methyl 2,2-dichloro-3-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl 2,2-dichloro-3-methylpent-4-enoate
PubChem CID13085117
Molecular FormulaC7H10Cl2O2
Molecular Weight197.06 g/mol
Exact Mass196.01
IUPAC Namemethyl 2,2-dichloro-3-methylpent-4-enoate
SMILESC=CC(C)C(Cl)(Cl)C(=O)OC
InChIInChI=1S/C7H10Cl2O2/c1-4-5(2)7(8,9)6(10)11-3/h4-5H,1H2,2-3H3
InChIKeyMBXPPUZISYPBMT-UHFFFAOYSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.06
LogP ≤ 52.16
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 2,2-dichloro-3-methylpent-4-enoate?
The IUPAC name of methyl 2,2-dichloro-3-methylpent-4-enoate (CID 13085117) is methyl 2,2-dichloro-3-methylpent-4-enoate.
What is the SMILES notation for methyl 2,2-dichloro-3-methylpent-4-enoate?
The canonical SMILES for methyl 2,2-dichloro-3-methylpent-4-enoate is C=CC(C)C(Cl)(Cl)C(=O)OC.
What is the InChIKey of methyl 2,2-dichloro-3-methylpent-4-enoate?
The InChIKey is MBXPPUZISYPBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Cl2O2/c1-4-5(2)7(8,9)6(10)11-3/h4-5H,1H2,2-3H3.
What are the key properties of methyl 2,2-dichloro-3-methylpent-4-enoate?
methyl 2,2-dichloro-3-methylpent-4-enoate has a molecular weight of 197.06 g/mol, XLogP of 2.16, 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-methylpent-4-enoate is sourced from PubChem (CID 13085117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).