3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate

C13H20O4 — CID 11075565

IUPAC3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H](C(=O)OCC(C)C)C1
InChIInChI=1S/C13H20O4/c1-4-16-12(14)10-5-6-11(7-10)13(15)17-8-9(2)3/h5,9,11H,4,6-8H2,1-3H3/t11-/m1/s1
InChIKeyYVIOUQLLTDRROG-LLVKDONJSA-N
MW240.30 g/mol
LogP2.09
Rot. Bonds5

About 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate

3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate (PubChem CID 11075565) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate
PubChem CID11075565
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate
SMILESCCOC(=O)C1=CC[C@@H](C(=O)OCC(C)C)C1
InChIInChI=1S/C13H20O4/c1-4-16-12(14)10-5-6-11(7-10)13(15)17-8-9(2)3/h5,9,11H,4,6-8H2,1-3H3/t11-/m1/s1
InChIKeyYVIOUQLLTDRROG-LLVKDONJSA-N
XLogP2.09
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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5-methyl-2-[(5-oxo-2H-uran-3-yl)methyl]hex-4-enoic acid
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(2R)-2-methyl-4-(3-methylbutyl)-2H-furan-5-one
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Diethyl cyclopent-2-ene-1,2-dicarboxylate
CID 10242278
Ethyl 5-acetylcyclopentene-1-carboxylate
CID 10329981

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate?
The IUPAC name of 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate (CID 11075565) is 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate?
The canonical SMILES for 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate is CCOC(=O)C1=CC[C@@H](C(=O)OCC(C)C)C1.
What is the InChIKey of 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate?
The InChIKey is YVIOUQLLTDRROG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20O4/c1-4-16-12(14)10-5-6-11(7-10)13(15)17-8-9(2)3/h5,9,11H,4,6-8H2,1-3H3/t11-/m1/s1.
What are the key properties of 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate?
3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate has a molecular weight of 240.30 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(2-methylpropyl) (1R)-cyclopent-3-ene-1,3-dicarboxylate is sourced from PubChem (CID 11075565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).