trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid

C12H20O4 — CID 3035286

IUPACtrans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCCOC(=O)[C@]1(C)CC[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20O4/c1-5-16-10(15)12(4)7-6-8(9(13)14)11(12,2)3/h8H,5-7H2,1-4H3,(H,13,14)/t8-,12+/m1/s1
InChIKeyCQSCQEZTELRSRG-PELKAZGASA-N
MW228.29 g/mol
LogP2.08
Rot. Bonds3

About trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid

trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 3035286) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID3035286
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nametrans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCCOC(=O)[C@]1(C)CC[C@H](C(=O)O)C1(C)C
InChIInChI=1S/C12H20O4/c1-5-16-10(15)12(4)7-6-8(9(13)14)11(12,2)3/h8H,5-7H2,1-4H3,(H,13,14)/t8-,12+/m1/s1
InChIKeyCQSCQEZTELRSRG-PELKAZGASA-N
XLogP2.08
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 3035286) is trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is CCOC(=O)[C@]1(C)CC[C@H](C(=O)O)C1(C)C.
What is the InChIKey of trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is CQSCQEZTELRSRG-PELKAZGASA-N. The full InChI is InChI=1S/C12H20O4/c1-5-16-10(15)12(4)7-6-8(9(13)14)11(12,2)3/h8H,5-7H2,1-4H3,(H,13,14)/t8-,12+/m1/s1.
What are the key properties of trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-3-ethoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 3035286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).