2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid

C12H22O2 — CID 57180038

IUPAC2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid
SMILESCC(C)(C)[C@@H]1CCC[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H22O2/c1-12(2,3)10-6-4-5-9(7-10)8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyCLRGQGGEYJZYQT-NXEZZACHSA-N
MW198.31 g/mol
LogP3.31
Rot. Bonds2

About 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid

2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid (PubChem CID 57180038) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid
PubChem CID57180038
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid
SMILESCC(C)(C)[C@@H]1CCC[C@@H](CC(=O)O)C1
InChIInChI=1S/C12H22O2/c1-12(2,3)10-6-4-5-9(7-10)8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyCLRGQGGEYJZYQT-NXEZZACHSA-N
XLogP3.31
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid (CID 57180038) is 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid is CC(C)(C)[C@@H]1CCC[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid?
The InChIKey is CLRGQGGEYJZYQT-NXEZZACHSA-N. The full InChI is InChI=1S/C12H22O2/c1-12(2,3)10-6-4-5-9(7-10)8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)/t9-,10-/m1/s1.
What are the key properties of 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid?
2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid has a molecular weight of 198.31 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R)-3-tert-butylcyclohexyl]acetic acid is sourced from PubChem (CID 57180038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).