tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate

C16H30O3 — CID 81313510

IUPACtert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate
SMILESCC1CC(C)(C)CCC1(O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O3/c1-11-10-15(6,7)8-9-16(11,18)12(2)13(17)19-14(3,4)5/h11-12,18H,8-10H2,1-7H3
InChIKeyHHKUBCTYLXXFGR-UHFFFAOYSA-N
MW270.41 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate

tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate (PubChem CID 81313510) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate
PubChem CID81313510
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Nametert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate
SMILESCC1CC(C)(C)CCC1(O)C(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H30O3/c1-11-10-15(6,7)8-9-16(11,18)12(2)13(17)19-14(3,4)5/h11-12,18H,8-10H2,1-7H3
InChIKeyHHKUBCTYLXXFGR-UHFFFAOYSA-N
XLogP3.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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

tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 66339645
diethyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanedioate
CID 81305417
tert-butyl 2-amino-2-(4,4-dimethylcyclohexyl)acetate
CID 167731611
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 81320527
1-(1-aminobutan-2-yl)-2,4,4-trimethylcyclohexan-1-ol
CID 81314260
tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate
CID 102439765
2,4,4-trimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl-propylamino]cyclohexane-1-carboxylic acid
CID 103777957
tert-butyl (2S)-2-[1-(2,2-dimethylcyclopropyl)ethylamino]propanoate
CID 119036154
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
CID 126559741
tert-butyl 2-[(2,3-dimethyloxolan-3-yl)amino]propanoate
CID 103581441
methyl 3-(3,3-dimethylcyclobutyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 163244794
tert-butyl 2-(3-fluoro-3-methylcycloheptyl)propanoate
CID 174318634

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate?
The IUPAC name of tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate (CID 81313510) is tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate.
What is the SMILES notation for tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate?
The canonical SMILES for tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate is CC1CC(C)(C)CCC1(O)C(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate?
The InChIKey is HHKUBCTYLXXFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-11-10-15(6,7)8-9-16(11,18)12(2)13(17)19-14(3,4)5/h11-12,18H,8-10H2,1-7H3.
What are the key properties of tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate?
tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate has a molecular weight of 270.41 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-hydroxy-2,4,4-trimethylcyclohexyl)propanoate is sourced from PubChem (CID 81313510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).