2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate

C14H18O4 — CID 91658040

IUPAC2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCCc1cc(C)ccc1C
InChIInChI=1S/C14H18O4/c1-4-17-13(15)14(16)18-8-7-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRDINAIZDQQUDPH-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.95
Rot. Bonds4

About 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate

2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate (PubChem CID 91658040) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate.

Molecular Properties

Compound Name2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate
PubChem CID91658040
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate
SMILESCCOC(=O)C(=O)OCCc1cc(C)ccc1C
InChIInChI=1S/C14H18O4/c1-4-17-13(15)14(16)18-8-7-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3
InChIKeyRDINAIZDQQUDPH-UHFFFAOYSA-N
XLogP1.95
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenyl)-1,1-diethoxypropan-2-one
CID 79496033
2-(2,4-dimethylphenyl)ethyl carbamate
CID 123427544
diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
6-(2,5-dimethylphenyl)hexan-3-one
CID 64522526
2-amino-N-[2-(2,5-dimethylphenyl)ethyl]-N-methylacetamide
CID 82127686
2-(2,5-dimethylphenyl)-N-methylacetohydrazide
CID 116844756
ethyl 2-[(2,5-dimethylphenyl)methylamino]propanoate
CID 54960586
ethyl 3-[(2,5-dimethylphenyl)methylamino]propanoate
CID 23052926
(2S)-2-amino-4-(2,5-dimethylphenyl)butanoic acid
CID 94767216
ethyl 2-[[2-(2,5-dimethylphenyl)acetyl]amino]propanoate
CID 62538862
1,4-dimethyl-2-(3-propoxypropyl)benzene
CID 121277387
2-O-[2-(3,5-difluorophenyl)ethyl] 1-O-ethyl oxalate
CID 91656034

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate?
The IUPAC name of 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate (CID 91658040) is 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate.
What is the SMILES notation for 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate?
The canonical SMILES for 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate is CCOC(=O)C(=O)OCCc1cc(C)ccc1C.
What is the InChIKey of 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate?
The InChIKey is RDINAIZDQQUDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-4-17-13(15)14(16)18-8-7-12-9-10(2)5-6-11(12)3/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate?
2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate has a molecular weight of 250.29 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(2,5-dimethylphenyl)ethyl] 1-O-ethyl oxalate is sourced from PubChem (CID 91658040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).