tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate

C17H32O2 — CID 135178601

IUPACtert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)C1CCC(C)(C)CC1
InChIInChI=1S/C17H32O2/c1-7-8-14(15(18)19-16(2,3)4)13-9-11-17(5,6)12-10-13/h13-14H,7-12H2,1-6H3
InChIKeyFRQCUVZDILWIRG-UHFFFAOYSA-N
MW268.44 g/mol
LogP4.96
Rot. Bonds4

About tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate

tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate (PubChem CID 135178601) has the molecular formula C17H32O2 and a molecular weight of 268.44 g/mol. Its IUPAC name is tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate
PubChem CID135178601
Molecular FormulaC17H32O2
Molecular Weight268.44 g/mol
Exact Mass268.24
IUPAC Nametert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate
SMILESCCCC(C(=O)OC(C)(C)C)C1CCC(C)(C)CC1
InChIInChI=1S/C17H32O2/c1-7-8-14(15(18)19-16(2,3)4)13-9-11-17(5,6)12-10-13/h13-14H,7-12H2,1-6H3
InChIKeyFRQCUVZDILWIRG-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.44
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(1-aminopiperidin-4-yl)pentanoate
CID 174484144
ditert-butyl 2,15-dicyclopropylhexadecanedioate
CID 66795575
tert-butyl 2-amino-2-(4,4-dimethylcyclohexyl)acetate
CID 167731611
tert-butyl (2S)-2-amino-3-(4,4-dimethylcyclohexyl)propanoate
CID 126559741
3-cyclobutyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 77230180
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
4-[3-acetylsulfanyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-1-carboxylic acid
CID 22337491
tert-butyl (2R)-2-formyloxypentanoate
CID 91501739
tert-butyl N-[2-[(2,4,4-trimethylcyclohexyl)amino]pentyl]carbamate
CID 107253767
4-(1-bromobutyl)-1,1-dimethylcyclohexane
CID 83050942
tert-butyl 2-(2-iodopropan-2-yl)pentanoate
CID 88905157
tert-butyl (2S)-2-amino-3-cyclopropylpropanoate
CID 12018345

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate?
The IUPAC name of tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate (CID 135178601) is tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate.
What is the SMILES notation for tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate?
The canonical SMILES for tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate is CCCC(C(=O)OC(C)(C)C)C1CCC(C)(C)CC1.
What is the InChIKey of tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate?
The InChIKey is FRQCUVZDILWIRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2/c1-7-8-14(15(18)19-16(2,3)4)13-9-11-17(5,6)12-10-13/h13-14H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate?
tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate has a molecular weight of 268.44 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-dimethylcyclohexyl)pentanoate is sourced from PubChem (CID 135178601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).