ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate

C16H30O3 — CID 104575831

IUPACethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate
SMILESCCOC(=O)CCC(O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O3/c1-5-19-15(18)11-10-14(17)12-6-8-13(9-7-12)16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyCJCWFFPYIXPHGM-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.54
Rot. Bonds5

About ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate

ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate (PubChem CID 104575831) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate
PubChem CID104575831
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nameethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate
SMILESCCOC(=O)CCC(O)C1CCC(C(C)(C)C)CC1
InChIInChI=1S/C16H30O3/c1-5-19-15(18)11-10-14(17)12-6-8-13(9-7-12)16(2,3)4/h12-14,17H,5-11H2,1-4H3
InChIKeyCJCWFFPYIXPHGM-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 3-(4-tert-butylcyclohexyl)-2,2-difluoro-3-hydroxypropanoate
CID 104575915
propyl 4-cyclopentyl-4-hydroxybutanoate
CID 62071388
1-(4-tert-butylcyclohexyl)heptan-1-ol
CID 65400919
4,4-dicyclopropylbutanoic acid;ethyl 4,4-dicyclopropylbutanoate
CID 158390010
ethyl 3-(4-tert-butylcyclohexyl)-2-formamido-3-hydroxypropanoate
CID 104576109
ethyl 4-hydroxy-6,6-dimethylheptanoate
CID 62966009
[2-(4-tert-butylcyclohexyl)-2-hydroxyethyl] formate
CID 101414181
methyl 4-cyclohexyl-4-hydroxybutanoate
CID 18981365
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701
3-amino-3-(4-tert-butylcyclohexyl)propan-1-ol
CID 104575909
ethyl 4-hydroxy-6-methoxy-6-methylheptanoate
CID 106676235
ethyl 3-hydroxy-3-(1-methylpiperidin-4-yl)propanoate
CID 12535231

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate?
The IUPAC name of ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate (CID 104575831) is ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate?
The canonical SMILES for ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate is CCOC(=O)CCC(O)C1CCC(C(C)(C)C)CC1.
What is the InChIKey of ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate?
The InChIKey is CJCWFFPYIXPHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-5-19-15(18)11-10-14(17)12-6-8-13(9-7-12)16(2,3)4/h12-14,17H,5-11H2,1-4H3.
What are the key properties of ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate?
ethyl 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate 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 4-(4-tert-butylcyclohexyl)-4-hydroxybutanoate is sourced from PubChem (CID 104575831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).