tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate

C18H34O2 — CID 173240680

IUPACtert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
SMILESCC[C@H](CCCC1CCCCC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O2/c1-5-15(14-17(19)20-18(2,3)4)12-9-13-16-10-7-6-8-11-16/h15-16H,5-14H2,1-4H3/t15-/m1/s1
InChIKeyIZLPCFIKWFDXBM-OAHLLOKOSA-N
MW282.47 g/mol
LogP5.49
Rot. Bonds7

About tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate

tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate (PubChem CID 173240680) has the molecular formula C18H34O2 and a molecular weight of 282.47 g/mol. Its IUPAC name is tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
PubChem CID173240680
Molecular FormulaC18H34O2
Molecular Weight282.47 g/mol
Exact Mass282.26
IUPAC Nametert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate
SMILESCC[C@H](CCCC1CCCCC1)CC(=O)OC(C)(C)C
InChIInChI=1S/C18H34O2/c1-5-15(14-17(19)20-18(2,3)4)12-9-13-16-10-7-6-8-11-16/h15-16H,5-14H2,1-4H3/t15-/m1/s1
InChIKeyIZLPCFIKWFDXBM-OAHLLOKOSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.47
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 3-ethylheptanoate
CID 545580
tert-butyl 3-(4-cyclohexylbutylamino)butanoate
CID 159078132
tert-butyl (3R)-6-cyclohexyl-3-(5-methyl-1,3-oxazol-2-yl)hexanoate
CID 141041346
tert-butyl (3R)-3-[3-(aminomethyl)-2,3-dihydro-1,2,4-oxadiazol-5-yl]-6-cyclohexylhexanoate
CID 142148255
2-ethylhexyl 3-cyclopentylpropanoate
CID 543877
(2S)-5-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 171702983
1-O-[(Z)-[amino-(1-methylsulfonylpiperidin-4-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16749428
tert-butyl (3R)-6-cyclohexyl-3-[3-[(ethylsulfonylamino)methyl]-1,2,4-oxadiazol-5-yl]hexanoate
CID 16748328
tert-butyl (3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoate;(3R)-6-cyclohexyl-3-[3-(ethylaminomethyl)-1,2,4-oxadiazol-5-yl]hexanoic acid
CID 161092930
tert-butyl 2-(2-cyclohexylethylamino)acetate
CID 60920745
1-O-[(Z)-(1-amino-2-pyridin-4-ylethylidene)amino] 4-O-tert-butyl 2-(3-cyclohexylpropyl)butanedioate
CID 23378037
1-O-[(Z)-[amino(pyridin-2-yl)methylidene]amino] 4-O-tert-butyl (2R)-2-(3-cyclohexylpropyl)butanedioate
CID 16748795

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate?
The IUPAC name of tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate (CID 173240680) is tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate.
What is the SMILES notation for tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate?
The canonical SMILES for tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate is CC[C@H](CCCC1CCCCC1)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate?
The InChIKey is IZLPCFIKWFDXBM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H34O2/c1-5-15(14-17(19)20-18(2,3)4)12-9-13-16-10-7-6-8-11-16/h15-16H,5-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate?
tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate has a molecular weight of 282.47 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-6-cyclohexyl-3-ethylhexanoate is sourced from PubChem (CID 173240680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).