(1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid

C14H20O6 — CID 135016495

IUPAC(1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid
SMILESCCOC(=O)C(CC)(C(=O)OCC)[C@@H]1C=C[C@@H]1C(=O)O
InChIInChI=1S/C14H20O6/c1-4-14(12(17)19-5-2,13(18)20-6-3)10-8-7-9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyGBRCTYIVEXIWEQ-VHSXEESVSA-N
MW284.31 g/mol
LogP1.40
Rot. Bonds7

About (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid

(1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid (PubChem CID 135016495) has the molecular formula C14H20O6 and a molecular weight of 284.31 g/mol. Its IUPAC name is (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid
PubChem CID135016495
Molecular FormulaC14H20O6
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name(1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid
SMILESCCOC(=O)C(CC)(C(=O)OCC)[C@@H]1C=C[C@@H]1C(=O)O
InChIInChI=1S/C14H20O6/c1-4-14(12(17)19-5-2,13(18)20-6-3)10-8-7-9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,15,16)/t9-,10+/m0/s1
InChIKeyGBRCTYIVEXIWEQ-VHSXEESVSA-N
XLogP1.40
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid?
The IUPAC name of (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid (CID 135016495) is (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid.
What is the SMILES notation for (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid?
The canonical SMILES for (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid is CCOC(=O)C(CC)(C(=O)OCC)[C@@H]1C=C[C@@H]1C(=O)O.
What is the InChIKey of (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid?
The InChIKey is GBRCTYIVEXIWEQ-VHSXEESVSA-N. The full InChI is InChI=1S/C14H20O6/c1-4-14(12(17)19-5-2,13(18)20-6-3)10-8-7-9(10)11(15)16/h7-10H,4-6H2,1-3H3,(H,15,16)/t9-,10+/m0/s1.
What are the key properties of (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid?
(1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid has a molecular weight of 284.31 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-4-(1-ethoxy-2-ethoxycarbonyl-1-oxobutan-2-yl)cyclobut-2-ene-1-carboxylic acid is sourced from PubChem (CID 135016495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).