4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid

C12H14O6 — CID 161082572

IUPAC4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)=C(C(=O)O)C1
InChIInChI=1S/C12H14O6/c1-4-18-11(15)7-5-8(10(13)14)9(6(7)2)12(16)17-3/h4-5H2,1-3H3,(H,13,14)
InChIKeyAAOAJPKTAFJUNC-UHFFFAOYSA-N
MW254.24 g/mol
LogP0.82
Rot. Bonds4

About 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid

4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid (PubChem CID 161082572) has the molecular formula C12H14O6 and a molecular weight of 254.24 g/mol. Its IUPAC name is 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
PubChem CID161082572
Molecular FormulaC12H14O6
Molecular Weight254.24 g/mol
Exact Mass254.08
IUPAC Name4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid
SMILESCCOC(=O)C1=C(C)C(C(=O)OC)=C(C(=O)O)C1
InChIInChI=1S/C12H14O6/c1-4-18-11(15)7-5-8(10(13)14)9(6(7)2)12(16)17-3/h4-5H2,1-3H3,(H,13,14)
InChIKeyAAOAJPKTAFJUNC-UHFFFAOYSA-N
XLogP0.82
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
ethyl 2-aminocyclopropene-1-carboxylate
CID 54193100
diethyl 2,6-dimethyl-1,4-dihydropyridin-1-ium-3,5-dicarboxylate
CID 58624989
diethyl 2,6-diethoxy-1,4-dihydropyridine-3,5-dicarboxylate
CID 66922689
ethyl 2-benzoylcyclopropene-1-carboxylate
CID 102131953
6-[2-carboxy-3-ethoxycarbonyl-4,5-bis(methoxycarbonyl)-6-(2,3,4,5,6-pentacarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid
CID 174945648
1-O-ethyl 3-O-methyl 2-ethylcyclopenta-1,3-diene-1,3-dicarboxylate
CID 58557119
ethyl 3,5,6-trimethyl-1H-indene-2-carboxylate
CID 11644308
diethyl cyclohexa-1,4-diene-1,2-dicarboxylate
CID 13042860
3-O-ethyl 5-O-fluoro 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 143531548
3-O-ethyl 2-O-methyl 5,6,7,8-tetrahydronaphthalene-2,3-dicarboxylate
CID 10611493
ethyl 2-amino-5-sulfanylidenecyclohexa-1,3-diene-1-carboxylate
CID 88759007

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid?
The IUPAC name of 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid (CID 161082572) is 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid.
What is the SMILES notation for 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid?
The canonical SMILES for 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid is CCOC(=O)C1=C(C)C(C(=O)OC)=C(C(=O)O)C1.
What is the InChIKey of 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid?
The InChIKey is AAOAJPKTAFJUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O6/c1-4-18-11(15)7-5-8(10(13)14)9(6(7)2)12(16)17-3/h4-5H2,1-3H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid?
4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-2-methoxycarbonyl-3-methylcyclopenta-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 161082572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).