tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate

C17H32O3 — CID 66339015

IUPACtert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate
SMILESCC1CCC(C(C)C)C(OC(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32O3/c1-11(2)14-9-8-12(3)10-15(14)19-13(4)16(18)20-17(5,6)7/h11-15H,8-10H2,1-7H3
InChIKeySSZVXXWONVDHJW-UHFFFAOYSA-N
MW284.44 g/mol
LogP4.19
Rot. Bonds4

About tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate

tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate (PubChem CID 66339015) has the molecular formula C17H32O3 and a molecular weight of 284.44 g/mol. Its IUPAC name is tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate.

Molecular Properties

Compound Nametert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate
PubChem CID66339015
Molecular FormulaC17H32O3
Molecular Weight284.44 g/mol
Exact Mass284.24
IUPAC Nametert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate
SMILESCC1CCC(C(C)C)C(OC(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32O3/c1-11(2)14-9-8-12(3)10-15(14)19-13(4)16(18)20-17(5,6)7/h11-15H,8-10H2,1-7H3
InChIKeySSZVXXWONVDHJW-UHFFFAOYSA-N
XLogP4.19
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-3-acetyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoate
CID 11122480
trans-(2R,4R)-4-methyl-2-[(2-methylpropan-2-yl)oxy]-1-propan-2-ylcyclohexane
CID 137488514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
(1S,2R,4S)-4-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexane
CID 176736545
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dihydroxyacetate
CID 51407482
1-O-[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R,3S)-2,3-dihydroxybutanedioate
CID 11887456
[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-hydroxypropanoate
CID 42531163
(5-methyl-2-propan-2-ylcyclohexyl) 2-methyl-2-(methylamino)propanoate
CID 62822105
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate?
The IUPAC name of tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate (CID 66339015) is tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate.
What is the SMILES notation for tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate?
The canonical SMILES for tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate is CC1CCC(C(C)C)C(OC(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate?
The InChIKey is SSZVXXWONVDHJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O3/c1-11(2)14-9-8-12(3)10-15(14)19-13(4)16(18)20-17(5,6)7/h11-15H,8-10H2,1-7H3.
What are the key properties of tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate?
tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate has a molecular weight of 284.44 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-methyl-2-propan-2-ylcyclohexyl)oxypropanoate is sourced from PubChem (CID 66339015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).