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

C7H11ClO2 — CID 139751119

IUPACmethyl 4-chloro-4-methylpent-2-enoate
SMILESCOC(=O)C=CC(C)(C)Cl
InChIInChI=1S/C7H11ClO2/c1-7(2,8)5-4-6(9)10-3/h4-5H,1-3H3
InChIKeyBIPRIYCJVIZHGI-UHFFFAOYSA-N
MW162.62 g/mol
LogP1.73
Rot. Bonds2

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

methyl 4-chloro-4-methylpent-2-enoate (PubChem CID 139751119) has the molecular formula C7H11ClO2 and a molecular weight of 162.62 g/mol. Its IUPAC name is methyl 4-chloro-4-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl 4-chloro-4-methylpent-2-enoate
PubChem CID139751119
Molecular FormulaC7H11ClO2
Molecular Weight162.62 g/mol
Exact Mass162.04
IUPAC Namemethyl 4-chloro-4-methylpent-2-enoate
SMILESCOC(=O)C=CC(C)(C)Cl
InChIInChI=1S/C7H11ClO2/c1-7(2,8)5-4-6(9)10-3/h4-5H,1-3H3
InChIKeyBIPRIYCJVIZHGI-UHFFFAOYSA-N
XLogP1.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

Methyl 2-hexenoate
CID 61310
Methyl 2-hexenoate, (2E)-
CID 5364409
Methyl (E)-4-oxopent-2-enoate
CID 5363720
Methyl 4-methyl-2-pentenoate
CID 5362843
Methyl 2-pentenoate
CID 5364718
4,4-Dimethyl-pentenoic acid methyl ester
CID 5367816
Methyl pentenoate
CID 519179
Methyl 2-hexenoate, (2Z)-
CID 12445851
Methyl 2,5-heptadienoate
CID 122964
Methyl 4-oxopent-2-enoate
CID 539069
methyl (2E,5E)-hepta-2,5-dienoate
CID 6393835
methyl (Z)-pent-2-enoate
CID 6197811

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-4-methylpent-2-enoate?
The IUPAC name of methyl 4-chloro-4-methylpent-2-enoate (CID 139751119) is methyl 4-chloro-4-methylpent-2-enoate.
What is the SMILES notation for methyl 4-chloro-4-methylpent-2-enoate?
The canonical SMILES for methyl 4-chloro-4-methylpent-2-enoate is COC(=O)C=CC(C)(C)Cl.
What is the InChIKey of methyl 4-chloro-4-methylpent-2-enoate?
The InChIKey is BIPRIYCJVIZHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11ClO2/c1-7(2,8)5-4-6(9)10-3/h4-5H,1-3H3.
What are the key properties of methyl 4-chloro-4-methylpent-2-enoate?
methyl 4-chloro-4-methylpent-2-enoate has a molecular weight of 162.62 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-4-methylpent-2-enoate is sourced from PubChem (CID 139751119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).