1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate

C12H16O4 — CID 58557119

IUPAC1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(CC)C(C(=O)OC)=CC1
InChIInChI=1S/C12H16O4/c1-4-8-9(11(13)15-3)6-7-10(8)12(14)16-5-2/h6H,4-5,7H2,1-3H3
InChIKeySTJIXYNBVFGOFK-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.76
Rot. Bonds4

About 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate

1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate (PubChem CID 58557119) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
PubChem CID58557119
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
SMILESCCOC(=O)C1=C(CC)C(C(=O)OC)=CC1
InChIInChI=1S/C12H16O4/c1-4-8-9(11(13)15-3)6-7-10(8)12(14)16-5-2/h6H,4-5,7H2,1-3H3
InChIKeySTJIXYNBVFGOFK-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O,2-O-diethyl 4-O,5-O-dimethyl cyclohexa-1,4-diene-1,2,4,5-tetracarboxylate
CID 134086921
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
diethyl cyclohepta-2,7-diene-1,2-dicarboxylate
CID 66809712
4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
CID 161082572
ethyl 6-methyl-2-thiophen-2-yl-4H-pyran-3-carboxylate
CID 141394184
dibutyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 153407022
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
ethyl 2-(propan-2-ylamino)cyclohexene-1-carboxylate
CID 15275325
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
ethyl 4-chloro-2-ethylcyclohexa-1,3-diene-1-carboxylate
CID 139918317

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate?
The IUPAC name of 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate (CID 58557119) is 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate?
The canonical SMILES for 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate is CCOC(=O)C1=C(CC)C(C(=O)OC)=CC1.
What is the InChIKey of 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate?
The InChIKey is STJIXYNBVFGOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-4-8-9(11(13)15-3)6-7-10(8)12(14)16-5-2/h6H,4-5,7H2,1-3H3.
What are the key properties of 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate?
1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate is sourced from PubChem (CID 58557119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).