methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate

C13H18O4 — CID 143317164

IUPACmethyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
SMILESCOC(=O)C(c1ccccc1C)C(OC)OC
InChIInChI=1S/C13H18O4/c1-9-7-5-6-8-10(9)11(12(14)15-2)13(16-3)17-4/h5-8,11,13H,1-4H3
InChIKeyZTDCTIJZMNAKCQ-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.87
Rot. Bonds5

About methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate

methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate (PubChem CID 143317164) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
PubChem CID143317164
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate
SMILESCOC(=O)C(c1ccccc1C)C(OC)OC
InChIInChI=1S/C13H18O4/c1-9-7-5-6-8-10(9)11(12(14)15-2)13(16-3)17-4/h5-8,11,13H,1-4H3
InChIKeyZTDCTIJZMNAKCQ-UHFFFAOYSA-N
XLogP1.87
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

sodium 2-(1,1,3-trimethoxy-3-oxopropan-2-yl)phenolate
CID 144761323
dimethyl 2-(2-methylphenyl)propanedioate
CID 11276084
methyl (2S,3R)-2,3-dihydroxy-3-(2-methylphenyl)propanoate
CID 90018572
methyl (2S)-2-acetyloxy-2-(2-methylphenyl)acetate
CID 125477072
methyl (2R)-2-amino-2-(2-hydroxy-3-methylphenyl)acetate
CID 130649312
2-methoxy-N-[1-(2-methylphenyl)ethyl]propanamide
CID 112685603
(2R)-2-(methoxycarbonylamino)-2-(2-methylphenyl)acetic acid
CID 67681824
methyl N-[1-(2-methylphenyl)ethyl]carbamate
CID 112683657
methyl 2-(2-methoxyanilino)-2-(2-methylphenyl)acetate
CID 60993730
[2-methoxy-1-(2-methylphenyl)propyl] carbamate
CID 123675693
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl 2-chloro-2-(2,3-dimethylphenyl)acetate
CID 62225659

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate?
The IUPAC name of methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate (CID 143317164) is methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate.
What is the SMILES notation for methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate?
The canonical SMILES for methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate is COC(=O)C(c1ccccc1C)C(OC)OC.
What is the InChIKey of methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate?
The InChIKey is ZTDCTIJZMNAKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-7-5-6-8-10(9)11(12(14)15-2)13(16-3)17-4/h5-8,11,13H,1-4H3.
What are the key properties of methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate?
methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate has a molecular weight of 238.28 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxy-2-(2-methylphenyl)propanoate is sourced from PubChem (CID 143317164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).