[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate

C13H24O3 — CID 101414181

IUPAC[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate
SMILESCC(C)(C)C1CCC(C(O)COC=O)CC1
InChIInChI=1S/C13H24O3/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-16-9-14/h9-12,15H,4-8H2,1-3H3
InChIKeyJTOAJIGVLSICMK-UHFFFAOYSA-N
MW228.33 g/mol
LogP2.37
Rot. Bonds4

About [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate

[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate (PubChem CID 101414181) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate.

Molecular Properties

Compound Name[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate
PubChem CID101414181
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate
SMILESCC(C)(C)C1CCC(C(O)COC=O)CC1
InChIInChI=1S/C13H24O3/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-16-9-14/h9-12,15H,4-8H2,1-3H3
InChIKeyJTOAJIGVLSICMK-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate?
The IUPAC name of [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate (CID 101414181) is [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate.
What is the SMILES notation for [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate?
The canonical SMILES for [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate is CC(C)(C)C1CCC(C(O)COC=O)CC1.
What is the InChIKey of [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate?
The InChIKey is JTOAJIGVLSICMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-16-9-14/h9-12,15H,4-8H2,1-3H3.
What are the key properties of [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate?
[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate has a molecular weight of 228.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate is sourced from PubChem (CID 101414181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).