3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate

C12H14O5 — CID 57097256

IUPAC3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)C(C)C(=O)Oc1ccccc1OC
InChIInChI=1S/C12H14O5/c1-8(11(13)16-3)12(14)17-10-7-5-4-6-9(10)15-2/h4-8H,1-3H3
InChIKeyATMNTGRYFRMUBE-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.41
Rot. Bonds4

About 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate

3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate (PubChem CID 57097256) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate.

Molecular Properties

Compound Name3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
PubChem CID57097256
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Name3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate
SMILESCOC(=O)C(C)C(=O)Oc1ccccc1OC
InChIInChI=1S/C12H14O5/c1-8(11(13)16-3)12(14)17-10-7-5-4-6-9(10)15-2/h4-8H,1-3H3
InChIKeyATMNTGRYFRMUBE-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxyphenyl) 2-methylpropanoate
CID 836904
(2-methoxyphenyl) N-propan-2-ylcarbamate
CID 2802349
methyl (2S)-2-(2-methoxyphenyl)propanoate
CID 12867082
methyl 2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]propanoate
CID 81396743
4-O-[3-(2-methoxyphenoxy)-2-methyl-3-oxopropyl] 1-O-methyl (E)-but-2-enedioate
CID 69127135
methyl 3-(2-methoxyphenyl)-2-methylbutanoate
CID 121339404
[2-(2,3-dimethylbutanoyloxy)phenyl] 2,3-dimethylbutanoate
CID 118108385
azane;1,2-dimethoxybenzene
CID 174437926
1-O-(3-chloro-2-nitrophenyl) 3-O-methyl 2-methylpropanedioate
CID 18413220
(2-methoxyphenyl) 2-methoxyacetate
CID 53423767
methyl (2R)-3-(2-methoxyphenyl)sulfanyl-2-methylpropanoate
CID 59809197
2-(2-methoxyphenoxy)-2-oxoacetic acid
CID 14886364

Frequently Asked Questions

What is the IUPAC name of 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate?
The IUPAC name of 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate (CID 57097256) is 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate.
What is the SMILES notation for 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate?
The canonical SMILES for 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate is COC(=O)C(C)C(=O)Oc1ccccc1OC.
What is the InChIKey of 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate?
The InChIKey is ATMNTGRYFRMUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-8(11(13)16-3)12(14)17-10-7-5-4-6-9(10)15-2/h4-8H,1-3H3.
What are the key properties of 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate?
3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate has a molecular weight of 238.24 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-methoxyphenyl) 1-O-methyl 2-methylpropanedioate is sourced from PubChem (CID 57097256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).