tert-butyl 2-(4-hydroxycyclohexyl)acetate

C12H22O3 — CID 18919465

IUPACtert-butyl 2-(4-hydroxycyclohexyl)acetate
SMILESCC(C)(C)OC(=O)CC1CCC(O)CC1
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h9-10,13H,4-8H2,1-3H3
InChIKeyXVSHQKOLNHDOGK-UHFFFAOYSA-N
MW214.31 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 2-(4-hydroxycyclohexyl)acetate

tert-butyl 2-(4-hydroxycyclohexyl)acetate (PubChem CID 18919465) has the molecular formula C12H22O3 and a molecular weight of 214.31 g/mol. Its IUPAC name is tert-butyl 2-(4-hydroxycyclohexyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-hydroxycyclohexyl)acetate
PubChem CID18919465
Molecular FormulaC12H22O3
Molecular Weight214.31 g/mol
Exact Mass214.16
IUPAC Nametert-butyl 2-(4-hydroxycyclohexyl)acetate
SMILESCC(C)(C)OC(=O)CC1CCC(O)CC1
InChIInChI=1S/C12H22O3/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h9-10,13H,4-8H2,1-3H3
InChIKeyXVSHQKOLNHDOGK-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-hydroxycyclohexyl)acetate?
The IUPAC name of tert-butyl 2-(4-hydroxycyclohexyl)acetate (CID 18919465) is tert-butyl 2-(4-hydroxycyclohexyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-hydroxycyclohexyl)acetate?
The canonical SMILES for tert-butyl 2-(4-hydroxycyclohexyl)acetate is CC(C)(C)OC(=O)CC1CCC(O)CC1.
What is the InChIKey of tert-butyl 2-(4-hydroxycyclohexyl)acetate?
The InChIKey is XVSHQKOLNHDOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h9-10,13H,4-8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-hydroxycyclohexyl)acetate?
tert-butyl 2-(4-hydroxycyclohexyl)acetate has a molecular weight of 214.31 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-hydroxycyclohexyl)acetate is sourced from PubChem (CID 18919465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).