ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate

C14H26O3 — CID 13296630

IUPACethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate
SMILESCCOC(=O)CC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H26O3/c1-5-17-12(15)10-14(16)8-6-11(7-9-14)13(2,3)4/h11,16H,5-10H2,1-4H3
InChIKeyYDVCUHFJQXRIFW-UHFFFAOYSA-N
MW242.36 g/mol
LogP2.91
Rot. Bonds3

About ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate

ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate (PubChem CID 13296630) has the molecular formula C14H26O3 and a molecular weight of 242.36 g/mol. Its IUPAC name is ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate
PubChem CID13296630
Molecular FormulaC14H26O3
Molecular Weight242.36 g/mol
Exact Mass242.19
IUPAC Nameethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate
SMILESCCOC(=O)CC1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C14H26O3/c1-5-17-12(15)10-14(16)8-6-11(7-9-14)13(2,3)4/h11,16H,5-10H2,1-4H3
InChIKeyYDVCUHFJQXRIFW-UHFFFAOYSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate?
The IUPAC name of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate (CID 13296630) is ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate.
What is the SMILES notation for ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate?
The canonical SMILES for ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate is CCOC(=O)CC1(O)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate?
The InChIKey is YDVCUHFJQXRIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O3/c1-5-17-12(15)10-14(16)8-6-11(7-9-14)13(2,3)4/h11,16H,5-10H2,1-4H3.
What are the key properties of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate?
ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate has a molecular weight of 242.36 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)acetate is sourced from PubChem (CID 13296630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).