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

C16H30O3 — CID 62396992

IUPACethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O3/c1-7-19-13(17)15(5,6)16(18)10-8-12(9-11-16)14(2,3)4/h12,18H,7-11H2,1-6H3
InChIKeyNJXCYXIUWOPMAQ-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.54
Rot. Bonds3

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

ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate (PubChem CID 62396992) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate
PubChem CID62396992
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)C1(O)CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O3/c1-7-19-13(17)15(5,6)16(18)10-8-12(9-11-16)14(2,3)4/h12,18H,7-11H2,1-6H3
InChIKeyNJXCYXIUWOPMAQ-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-hydroxypiperidin-4-yl)-2-methylpropanoate
CID 62397603
ethyl 2-(4-hydroxythian-4-yl)-2-methylpropanoate
CID 62397798
ethyl 2-[1-(4,6-diamino-1,3,5-triazin-2-yl)-4-hydroxypiperidin-4-yl]-2-methylpropanoate
CID 166401783
ethyl 2-(3-ethyl-4-hydroxypiperidin-4-yl)-2-methylpropanoate
CID 114510592
ethyl 4-tert-butyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60797035
ethyl 4-tert-butyl-1-(cyclopentylamino)cyclohexane-1-carboxylate
CID 63524112
ethyl 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
ethyl 2,2-difluoro-2-(1-hydroxy-4-propan-2-ylcyclohexyl)acetate
CID 62703756
4-tert-butyl-1-ethylcyclohexan-1-ol
CID 12709682
ethyl 4-tert-butyl-1-(prop-2-enylamino)cyclohexane-1-carboxylate
CID 55063384
ethyl 4-tert-butyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65094919
ethyl 2-(2-tert-butyl-1-hydroxycyclohexyl)-2,2-difluoroacetate
CID 63488712

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate?
The IUPAC name of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate (CID 62396992) is ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate.
What is the SMILES notation for ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate?
The canonical SMILES for ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate is CCOC(=O)C(C)(C)C1(O)CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate?
The InChIKey is NJXCYXIUWOPMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-7-19-13(17)15(5,6)16(18)10-8-12(9-11-16)14(2,3)4/h12,18H,7-11H2,1-6H3.
What are the key properties of ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate?
ethyl 2-(4-tert-butyl-1-hydroxycyclohexyl)-2-methylpropanoate has a molecular weight of 270.41 g/mol, XLogP of 3.54, 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)-2-methylpropanoate is sourced from PubChem (CID 62396992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).