dimethyl 2-phenylmethoxypropanedioate

C12H14O5 — CID 14919765

IUPACdimethyl 2-phenylmethoxypropanedioate
SMILESCOC(=O)C(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-15-11(13)10(12(14)16-2)17-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyHZSPSPQZRIPFCH-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.92
Rot. Bonds5

About dimethyl 2-phenylmethoxypropanedioate

dimethyl 2-phenylmethoxypropanedioate (PubChem CID 14919765) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is dimethyl 2-phenylmethoxypropanedioate.

Molecular Properties

Compound Namedimethyl 2-phenylmethoxypropanedioate
PubChem CID14919765
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Namedimethyl 2-phenylmethoxypropanedioate
SMILESCOC(=O)C(OCc1ccccc1)C(=O)OC
InChIInChI=1S/C12H14O5/c1-15-11(13)10(12(14)16-2)17-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3
InChIKeyHZSPSPQZRIPFCH-UHFFFAOYSA-N
XLogP0.92
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-phenylmethoxypropanedioate?
The IUPAC name of dimethyl 2-phenylmethoxypropanedioate (CID 14919765) is dimethyl 2-phenylmethoxypropanedioate.
What is the SMILES notation for dimethyl 2-phenylmethoxypropanedioate?
The canonical SMILES for dimethyl 2-phenylmethoxypropanedioate is COC(=O)C(OCc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2-phenylmethoxypropanedioate?
The InChIKey is HZSPSPQZRIPFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-15-11(13)10(12(14)16-2)17-8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3.
What are the key properties of dimethyl 2-phenylmethoxypropanedioate?
dimethyl 2-phenylmethoxypropanedioate has a molecular weight of 238.24 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-phenylmethoxypropanedioate is sourced from PubChem (CID 14919765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).