ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate

C16H30O3 — CID 83051168

IUPACethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate
SMILESCCCC(O)(C(=O)OCC)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C16H30O3/c1-6-8-16(18,14(17)19-7-2)13-9-12(3)10-15(4,5)11-13/h12-13,18H,6-11H2,1-5H3
InChIKeyLCVJKQICUAXWKM-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.54
Rot. Bonds5

About ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate

ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate (PubChem CID 83051168) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate
PubChem CID83051168
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate
SMILESCCCC(O)(C(=O)OCC)C1CC(C)CC(C)(C)C1
InChIInChI=1S/C16H30O3/c1-6-8-16(18,14(17)19-7-2)13-9-12(3)10-15(4,5)11-13/h12-13,18H,6-11H2,1-5H3
InChIKeyLCVJKQICUAXWKM-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-hydroxy-2-(3-methylcyclopentyl)butanoate
CID 79298134
ethyl 2-(4-ethylcycloheptyl)-2-hydroxypentanoate
CID 83050545
ethyl 2-hydroxy-2-(5-methyl-2-propan-2-ylcyclohexyl)pentanoate
CID 83051486
ethyl 2-(2,3-dimethylcyclohexyl)-2-hydroxypentanoate
CID 83052014
2-methyl-2-(3,3,5-trimethylcyclohexyl)propanoic acid
CID 68802925
(5R)-3-tert-butyl-1,1,5-trimethylcyclohexane
CID 59984592
ethyl 4-oxo-5-(3,3,5-trimethylcyclohexyl)oxypentanoate
CID 103484900
ethyl 2-(1,1-dioxothian-4-yl)-2-hydroxybutanoate
CID 79298584
ethyl 2-hydroxy-2-(2-methylcyclohexyl)butanoate
CID 79298252
(3,3,5-trimethylcyclohexyl) 2-amino-3,3,3-trifluoro-2-methylpropanoate
CID 79799049
(3,3,5-trimethylcyclohexyl) 2-aminocyclohexane-1-carboxylate
CID 64815702
(3R)-3-(aminomethyl)-3-[(1R)-3-methylcyclopentyl]hexanoic acid
CID 174022073

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate?
The IUPAC name of ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate (CID 83051168) is ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate.
What is the SMILES notation for ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate?
The canonical SMILES for ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate is CCCC(O)(C(=O)OCC)C1CC(C)CC(C)(C)C1.
What is the InChIKey of ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate?
The InChIKey is LCVJKQICUAXWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-6-8-16(18,14(17)19-7-2)13-9-12(3)10-15(4,5)11-13/h12-13,18H,6-11H2,1-5H3.
What are the key properties of ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate?
ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate has a molecular weight of 270.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-(3,3,5-trimethylcyclohexyl)pentanoate is sourced from PubChem (CID 83051168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).