diethyl 2-(3-methoxyphenyl)propanedioate

C14H18O5 — CID 10999978

IUPACdiethyl 2-(3-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(OC)c1
InChIInChI=1S/C14H18O5/c1-4-18-13(15)12(14(16)19-5-2)10-7-6-8-11(9-10)17-3/h6-9,12H,4-5H2,1-3H3
InChIKeyLQDZFGZFVADNFD-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.90
Rot. Bonds6

About diethyl 2-(3-methoxyphenyl)propanedioate

diethyl 2-(3-methoxyphenyl)propanedioate (PubChem CID 10999978) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is diethyl 2-(3-methoxyphenyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methoxyphenyl)propanedioate
PubChem CID10999978
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Namediethyl 2-(3-methoxyphenyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)c1cccc(OC)c1
InChIInChI=1S/C14H18O5/c1-4-18-13(15)12(14(16)19-5-2)10-7-6-8-11(9-10)17-3/h6-9,12H,4-5H2,1-3H3
InChIKeyLQDZFGZFVADNFD-UHFFFAOYSA-N
XLogP1.90
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.90
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 diethyl 2-(3-methoxyphenyl)propanedioate?
The IUPAC name of diethyl 2-(3-methoxyphenyl)propanedioate (CID 10999978) is diethyl 2-(3-methoxyphenyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methoxyphenyl)propanedioate?
The canonical SMILES for diethyl 2-(3-methoxyphenyl)propanedioate is CCOC(=O)C(C(=O)OCC)c1cccc(OC)c1.
What is the InChIKey of diethyl 2-(3-methoxyphenyl)propanedioate?
The InChIKey is LQDZFGZFVADNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-4-18-13(15)12(14(16)19-5-2)10-7-6-8-11(9-10)17-3/h6-9,12H,4-5H2,1-3H3.
What are the key properties of diethyl 2-(3-methoxyphenyl)propanedioate?
diethyl 2-(3-methoxyphenyl)propanedioate has a molecular weight of 266.29 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methoxyphenyl)propanedioate is sourced from PubChem (CID 10999978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).