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

C8H13ClO2 — CID 73102453

IUPACmethyl 3-chloro-4,4-dimethylpent-2-enoate
SMILESCOC(=O)C=C(Cl)C(C)(C)C
InChIInChI=1S/C8H13ClO2/c1-8(2,3)6(9)5-7(10)11-4/h5H,1-4H3
InChIKeyJSOJYKCQVYKMNS-UHFFFAOYSA-N
MW176.64 g/mol
LogP2.33
Rot. Bonds1

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

methyl 3-chloro-4,4-dimethylpent-2-enoate (PubChem CID 73102453) has the molecular formula C8H13ClO2 and a molecular weight of 176.64 g/mol. Its IUPAC name is methyl 3-chloro-4,4-dimethylpent-2-enoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,4-dimethylpent-2-enoate
PubChem CID73102453
Molecular FormulaC8H13ClO2
Molecular Weight176.64 g/mol
Exact Mass176.06
IUPAC Namemethyl 3-chloro-4,4-dimethylpent-2-enoate
SMILESCOC(=O)C=C(Cl)C(C)(C)C
InChIInChI=1S/C8H13ClO2/c1-8(2,3)6(9)5-7(10)11-4/h5H,1-4H3
InChIKeyJSOJYKCQVYKMNS-UHFFFAOYSA-N
XLogP2.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

4,4-Dimethyl-pentenoic acid methyl ester
CID 5367816
methyl (Z)-3-chlorohept-2-enoate
CID 11105899
4,4-Dimethyl-pent-2-enoic acid methyl ester
CID 558231
methyl (2Z)-3-chloro-4-methylpenta-2,4-dienoate
CID 135063174
methyl (Z)-3-fluoro-4,4-dimethylpent-2-enoate
CID 101230320
methyl (E)-3-fluoro-4,4-dimethylpent-2-enoate
CID 101244389
methyl (2E)-4,4-dimethylhepta-2,5,6-trienoate
CID 15370780
methyl (2Z)-4,4-dimethylhepta-2,5,6-trienoate
CID 21606947
methyl (Z)-3-chloro-4,4-dimethylpent-2-enoate
CID 11789754
Methyl 4-chloro-3-methylpent-2-enoate
CID 53984114
3-Chloro-2-hexenoic acid ethyl ester
CID 54188657
Ethyl 3-chloropent-2-enoate
CID 54403781

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,4-dimethylpent-2-enoate?
The IUPAC name of methyl 3-chloro-4,4-dimethylpent-2-enoate (CID 73102453) is methyl 3-chloro-4,4-dimethylpent-2-enoate.
What is the SMILES notation for methyl 3-chloro-4,4-dimethylpent-2-enoate?
The canonical SMILES for methyl 3-chloro-4,4-dimethylpent-2-enoate is COC(=O)C=C(Cl)C(C)(C)C.
What is the InChIKey of methyl 3-chloro-4,4-dimethylpent-2-enoate?
The InChIKey is JSOJYKCQVYKMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClO2/c1-8(2,3)6(9)5-7(10)11-4/h5H,1-4H3.
What are the key properties of methyl 3-chloro-4,4-dimethylpent-2-enoate?
methyl 3-chloro-4,4-dimethylpent-2-enoate has a molecular weight of 176.64 g/mol, XLogP of 2.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,4-dimethylpent-2-enoate is sourced from PubChem (CID 73102453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).