diethyl benzene-1,2-dicarboxylate;oxolan-2-one

C16H20O6 — CID 161111300

IUPACdiethyl benzene-1,2-dicarboxylate;oxolan-2-one
SMILESCCOC(=O)c1ccccc1C(=O)OCC.O=C1CCCO1
InChIInChI=1S/C12H14O4.C4H6O2/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;5-4-2-1-3-6-4/h5-8H,3-4H2,1-2H3;1-3H2
InChIKeyUJSNZJGPVRFTEL-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.36
Rot. Bonds4

About diethyl benzene-1,2-dicarboxylate;oxolan-2-one

diethyl benzene-1,2-dicarboxylate;oxolan-2-one (PubChem CID 161111300) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is diethyl benzene-1,2-dicarboxylate;oxolan-2-one.

Molecular Properties

Compound Namediethyl benzene-1,2-dicarboxylate;oxolan-2-one
PubChem CID161111300
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Namediethyl benzene-1,2-dicarboxylate;oxolan-2-one
SMILESCCOC(=O)c1ccccc1C(=O)OCC.O=C1CCCO1
InChIInChI=1S/C12H14O4.C4H6O2/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;5-4-2-1-3-6-4/h5-8H,3-4H2,1-2H3;1-3H2
InChIKeyUJSNZJGPVRFTEL-UHFFFAOYSA-N
XLogP2.36
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

ethyl 2,3-dihydro-1-benzofuran-4-carboxylate
CID 141207282
2-O-amino 1-O-ethyl benzene-1,2-dicarboxylate
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CID 174959063
cyclohexanol;diethyl benzene-1,2-dicarboxylate
CID 157482409
diethyl benzene-1,2-dicarboxylate;isocyanic acid
CID 174879507
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
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ethyl 2-(2-aminoacetyl)benzoate
CID 18694028
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
ethyl 2-(1,4,7-trioxa-10-azacyclododecane-10-carbonyl)benzoate
CID 15945097
CID 89246806
CID 89246806
ethyl 2-(1,3-dioxolan-2-ylmethyl)benzoate
CID 24727471

Frequently Asked Questions

What is the IUPAC name of diethyl benzene-1,2-dicarboxylate;oxolan-2-one?
The IUPAC name of diethyl benzene-1,2-dicarboxylate;oxolan-2-one (CID 161111300) is diethyl benzene-1,2-dicarboxylate;oxolan-2-one.
What is the SMILES notation for diethyl benzene-1,2-dicarboxylate;oxolan-2-one?
The canonical SMILES for diethyl benzene-1,2-dicarboxylate;oxolan-2-one is CCOC(=O)c1ccccc1C(=O)OCC.O=C1CCCO1.
What is the InChIKey of diethyl benzene-1,2-dicarboxylate;oxolan-2-one?
The InChIKey is UJSNZJGPVRFTEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C4H6O2/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2;5-4-2-1-3-6-4/h5-8H,3-4H2,1-2H3;1-3H2.
What are the key properties of diethyl benzene-1,2-dicarboxylate;oxolan-2-one?
diethyl benzene-1,2-dicarboxylate;oxolan-2-one has a molecular weight of 308.33 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl benzene-1,2-dicarboxylate;oxolan-2-one is sourced from PubChem (CID 161111300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).