3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid

C11H18O4 — CID 2736737

IUPAC3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCOC(=O)C1(C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4/c1-10(2)7(8(12)13)5-6-11(10,3)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyCNHMFZIFLREWPF-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.69
Rot. Bonds2

About 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid

3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (PubChem CID 2736737) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
PubChem CID2736737
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid
SMILESCOC(=O)C1(C)CCC(C(=O)O)C1(C)C
InChIInChI=1S/C11H18O4/c1-10(2)7(8(12)13)5-6-11(10,3)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13)
InChIKeyCNHMFZIFLREWPF-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid (CID 2736737) is 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is COC(=O)C1(C)CCC(C(=O)O)C1(C)C.
What is the InChIKey of 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
The InChIKey is CNHMFZIFLREWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-10(2)7(8(12)13)5-6-11(10,3)9(14)15-4/h7H,5-6H2,1-4H3,(H,12,13).
What are the key properties of 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid?
3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid has a molecular weight of 214.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-2,2,3-trimethylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 2736737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).