methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate

C12H13ClO3 — CID 142868896

IUPACmethyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate
SMILESC=C[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)OC
InChIInChI=1S/C12H13ClO3/c1-4-11(12(14)15-3)16-9-5-6-10(13)8(2)7-9/h4-7,11H,1H2,2-3H3/t11-/m1/s1
InChIKeyMSSVCQHUCQNZLA-LLVKDONJSA-N
MW240.69 g/mol
LogP2.75
Rot. Bonds4

About methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate

methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate (PubChem CID 142868896) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate
PubChem CID142868896
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Namemethyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate
SMILESC=C[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)OC
InChIInChI=1S/C12H13ClO3/c1-4-11(12(14)15-3)16-9-5-6-10(13)8(2)7-9/h4-7,11H,1H2,2-3H3/t11-/m1/s1
InChIKeyMSSVCQHUCQNZLA-LLVKDONJSA-N
XLogP2.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
methyl 2-bromo-3-(4-chloro-3-methylphenoxy)propanoate
CID 81092453
(4-chloro-3-methylphenyl) ethenyl carbonate
CID 118592906
methyl 2-amino-2-(4-chloro-3-methylphenyl)acetate
CID 130059187
methyl (2S)-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4-methylpentanoate
CID 9289599
2-(4-chloro-3-methylphenoxy)-N-[(1S)-1-phenylethyl]propanamide
CID 133190294
1-chloro-4-methoxy-2-methylbenzene;ethane
CID 143988962
2-(4-chloro-3-methylphenoxy)-N'-[2-(4-chloro-3-methylphenoxy)acetyl]acetohydrazide
CID 3554706
methyl 2-[(4-chloro-3-methylbenzoyl)amino]-3-methylbutanoate
CID 113256400
2-(4-chloro-3-methylphenoxy)-N-(3-methoxypropyl)propanamide
CID 53288853
2-(4-chloro-3-methylphenoxy)-N-(3,4-dichlorophenyl)propanamide
CID 53265973
(2R)-2-(4-chloro-3-methylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7794811

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate?
The IUPAC name of methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate (CID 142868896) is methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate.
What is the SMILES notation for methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate?
The canonical SMILES for methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate is C=C[C@@H](Oc1ccc(Cl)c(C)c1)C(=O)OC.
What is the InChIKey of methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate?
The InChIKey is MSSVCQHUCQNZLA-LLVKDONJSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-4-11(12(14)15-3)16-9-5-6-10(13)8(2)7-9/h4-7,11H,1H2,2-3H3/t11-/m1/s1.
What are the key properties of methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate?
methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-chloro-3-methylphenoxy)but-3-enoate is sourced from PubChem (CID 142868896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).