dimethyl 2-(3-methylphenoxy)propanedioate

C12H14O5 — CID 94687292

IUPACdimethyl 2-(3-methylphenoxy)propanedioate
SMILESCOC(=O)C(Oc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-8-5-4-6-9(7-8)17-10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3
InChIKeyUMAAPONFRWBPRP-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.09
Rot. Bonds4

About dimethyl 2-(3-methylphenoxy)propanedioate

dimethyl 2-(3-methylphenoxy)propanedioate (PubChem CID 94687292) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 2-(3-methylphenoxy)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylphenoxy)propanedioate
PubChem CID94687292
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 2-(3-methylphenoxy)propanedioate
SMILESCOC(=O)C(Oc1cccc(C)c1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-8-5-4-6-9(7-8)17-10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3
InChIKeyUMAAPONFRWBPRP-UHFFFAOYSA-N
XLogP1.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(3-fluorophenoxy)propanedioate
CID 94688000
2-(3-methylphenoxy)propanehydrazide
CID 3021693
N-(3-methylphenoxy)acetamide
CID 102440503
dimethyl 2-(4-chloro-3-methylphenoxy)propanedioate
CID 94697757
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
methyl 4-methyl-2-[(3-methylphenoxy)methyl]pentanoate
CID 117242158
3-methyl-2-(3-methylphenoxy)butanehydrazide
CID 63575822
(4-acetamidophenyl) (2R)-2-(3-methylphenoxy)propanoate
CID 8915502
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
1-amino-3-(3-methylphenoxy)butan-2-one
CID 82401994
methyl 2-amino-2-(3-methylphenyl)acetate;hydrochloride
CID 50944342
(2R)-N-(2,4-dimethylpentan-3-yl)-2-(3-methylphenoxy)propanamide
CID 124561386

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylphenoxy)propanedioate?
The IUPAC name of dimethyl 2-(3-methylphenoxy)propanedioate (CID 94687292) is dimethyl 2-(3-methylphenoxy)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylphenoxy)propanedioate?
The canonical SMILES for dimethyl 2-(3-methylphenoxy)propanedioate is COC(=O)C(Oc1cccc(C)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylphenoxy)propanedioate?
The InChIKey is UMAAPONFRWBPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-8-5-4-6-9(7-8)17-10(11(13)15-2)12(14)16-3/h4-7,10H,1-3H3.
What are the key properties of dimethyl 2-(3-methylphenoxy)propanedioate?
dimethyl 2-(3-methylphenoxy)propanedioate has a molecular weight of 238.24 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylphenoxy)propanedioate is sourced from PubChem (CID 94687292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).