2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid

C12H20O4 — CID 86678537

IUPAC2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid
SMILESCCOC(=O)[C@H]1C[C@@H](CC(=O)O)C[C@H]1CC
InChIInChI=1S/C12H20O4/c1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyLTEGXWZMDBXXLU-AEJSXWLSSA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds5

About 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid

2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid (PubChem CID 86678537) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid
PubChem CID86678537
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid
SMILESCCOC(=O)[C@H]1C[C@@H](CC(=O)O)C[C@H]1CC
InChIInChI=1S/C12H20O4/c1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10-/m0/s1
InChIKeyLTEGXWZMDBXXLU-AEJSXWLSSA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
The IUPAC name of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid (CID 86678537) is 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid is CCOC(=O)[C@H]1C[C@@H](CC(=O)O)C[C@H]1CC.
What is the InChIKey of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
The InChIKey is LTEGXWZMDBXXLU-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20O4/c1-3-9-5-8(7-11(13)14)6-10(9)12(15)16-4-2/h8-10H,3-7H2,1-2H3,(H,13,14)/t8-,9+,10-/m0/s1.
What are the key properties of 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid?
2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid has a molecular weight of 228.29 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,4R)-3-ethoxycarbonyl-4-ethylcyclopentyl]acetic acid is sourced from PubChem (CID 86678537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).