4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid

C14H24O3 — CID 22101579

IUPAC4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CC2CO2)(C(=O)O)CC1
InChIInChI=1S/C14H24O3/c1-13(2,3)10-4-6-14(7-5-10,12(15)16)8-11-9-17-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyWLOGAXURKCQUTK-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.08
Rot. Bonds3

About 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid

4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid (PubChem CID 22101579) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
PubChem CID22101579
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)(C)C1CCC(CC2CO2)(C(=O)O)CC1
InChIInChI=1S/C14H24O3/c1-13(2,3)10-4-6-14(7-5-10,12(15)16)8-11-9-17-11/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyWLOGAXURKCQUTK-UHFFFAOYSA-N
XLogP3.08
TPSA49.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid (CID 22101579) is 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid is CC(C)(C)C1CCC(CC2CO2)(C(=O)O)CC1.
What is the InChIKey of 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
The InChIKey is WLOGAXURKCQUTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-13(2,3)10-4-6-14(7-5-10,12(15)16)8-11-9-17-11/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid?
4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid has a molecular weight of 240.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22101579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).