2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid

C10H18O3 — CID 68583044

IUPAC2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H18O3/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h7-8,11H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m1/s1
InChIKeyCLPVJMOLAVNSHJ-HTQZYQBOSA-N
MW186.25 g/mol
LogP1.65
Rot. Bonds2

About 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid

2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid (PubChem CID 68583044) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid
PubChem CID68583044
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)[C@@H]1CCCC[C@H]1O
InChIInChI=1S/C10H18O3/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h7-8,11H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m1/s1
InChIKeyCLPVJMOLAVNSHJ-HTQZYQBOSA-N
XLogP1.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid?
The IUPAC name of 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid (CID 68583044) is 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid is CC(C)(C(=O)O)[C@@H]1CCCC[C@H]1O.
What is the InChIKey of 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid?
The InChIKey is CLPVJMOLAVNSHJ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,9(12)13)7-5-3-4-6-8(7)11/h7-8,11H,3-6H2,1-2H3,(H,12,13)/t7-,8-/m1/s1.
What are the key properties of 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid?
2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid has a molecular weight of 186.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-hydroxycyclohexyl]-2-methylpropanoic acid is sourced from PubChem (CID 68583044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).