4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid

C16H28O3 — CID 81021571

IUPAC4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(C2CCOCC2)C1
InChIInChI=1S/C16H28O3/c1-16(2,3)12-4-5-13(15(17)18)14(10-12)11-6-8-19-9-7-11/h11-14H,4-10H2,1-3H3,(H,17,18)
InChIKeySBFBGHWJVNBMMO-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.58
Rot. Bonds2

About 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid

4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid (PubChem CID 81021571) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid
PubChem CID81021571
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(C(=O)O)C(C2CCOCC2)C1
InChIInChI=1S/C16H28O3/c1-16(2,3)12-4-5-13(15(17)18)14(10-12)11-6-8-19-9-7-11/h11-14H,4-10H2,1-3H3,(H,17,18)
InChIKeySBFBGHWJVNBMMO-UHFFFAOYSA-N
XLogP3.58
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid (CID 81021571) is 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(C(=O)O)C(C2CCOCC2)C1.
What is the InChIKey of 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid?
The InChIKey is SBFBGHWJVNBMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-16(2,3)12-4-5-13(15(17)18)14(10-12)11-6-8-19-9-7-11/h11-14H,4-10H2,1-3H3,(H,17,18).
What are the key properties of 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid?
4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid has a molecular weight of 268.40 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(oxan-4-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 81021571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).