methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate

C13H14Cl2O2 — CID 135044392

IUPACmethyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O2/c1-4-7-13(2,12(16)17-3)9-5-6-10(14)11(15)8-9/h4-6,8H,1,7H2,2-3H3/t13-/m1/s1
InChIKeyCIFSNMZGSZEKJQ-CYBMUJFWSA-N
MW273.16 g/mol
LogP4.00
Rot. Bonds4

About methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate

methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate (PubChem CID 135044392) has the molecular formula C13H14Cl2O2 and a molecular weight of 273.16 g/mol. Its IUPAC name is methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
PubChem CID135044392
Molecular FormulaC13H14Cl2O2
Molecular Weight273.16 g/mol
Exact Mass272.04
IUPAC Namemethyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O2/c1-4-7-13(2,12(16)17-3)9-5-6-10(14)11(15)8-9/h4-6,8H,1,7H2,2-3H3/t13-/m1/s1
InChIKeyCIFSNMZGSZEKJQ-CYBMUJFWSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-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

Related Compounds

methyl 2-(3,4-dichlorophenyl)-2-methylpent-4-enoate;methyl 2-(3,4-dichlorophenyl)propanoate
CID 162063253
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534
methyl (2S)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311074
methyl (2R)-2-amino-2-(3,4-dichlorophenyl)propanoate
CID 93311073
methyl 2-(3,4-dichlorophenyl)-2-(methylamino)propanoate;hydrochloride
CID 75481381
ethyl 2-methyl-2-(4-methylphenyl)pent-4-enoate
CID 15139256
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
CID 91530799
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-1-oxopent-4-en-2-yl]-N-methylcarbamate
CID 58696265
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
CID 23117604
ethyl 2-(3,4-difluorophenyl)-2-methylpent-4-enoate
CID 117049214
tert-butyl N-[2-(3,4-dichlorophenyl)-2-hydroxypropyl]carbamate
CID 57032280
tert-butyl-[2-(3,4-dichlorophenyl)-2-(methylaminomethyl)pent-4-enyl]carbamic acid
CID 69495952

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate?
The IUPAC name of methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate (CID 135044392) is methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate.
What is the SMILES notation for methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate?
The canonical SMILES for methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate is C=CC[C@@](C)(C(=O)OC)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate?
The InChIKey is CIFSNMZGSZEKJQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H14Cl2O2/c1-4-7-13(2,12(16)17-3)9-5-6-10(14)11(15)8-9/h4-6,8H,1,7H2,2-3H3/t13-/m1/s1.
What are the key properties of methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate?
methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate has a molecular weight of 273.16 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(3,4-dichlorophenyl)-2-methylpent-4-enoate is sourced from PubChem (CID 135044392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).