tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate

C63H144O10 — CID 160926216

IUPACtert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OC(C)(C)CC.CCC(C)C(=O)OC1(CC)CCCCC1
InChIInChI=1S/C13H24O2.C11H22O2.2C10H20O2.C9H18O2.10CH4/c1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-7-10(3,4)9(12)13-11(5,6)8-2;1-7-10(5,6)8(11)12-9(2,3)4;1-6-8(3)9(11)12-10(4,5)7-2;1-6-7(2)8(10)11-9(3,4)5;;;;;;;;;;/h11H,4-10H2,1-3H3;7-8H2,1-6H3;7H2,1-6H3;8H,6-7H2,1-5H3;7H,6H2,1-5H3;10*1H4
InChIKeySSRCYAGXAVNEET-UHFFFAOYSA-N
MW1061.83 g/mol
LogP21.11
Rot. Bonds16

About tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate

tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate (PubChem CID 160926216) has the molecular formula C63H144O10 and a molecular weight of 1061.83 g/mol. Its IUPAC name is tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate
PubChem CID160926216
Molecular FormulaC63H144O10
Molecular Weight1061.83 g/mol
Exact Mass1061.08
IUPAC Nametert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OC(C)(C)CC.CCC(C)C(=O)OC1(CC)CCCCC1
InChIInChI=1S/C13H24O2.C11H22O2.2C10H20O2.C9H18O2.10CH4/c1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-7-10(3,4)9(12)13-11(5,6)8-2;1-7-10(5,6)8(11)12-9(2,3)4;1-6-8(3)9(11)12-10(4,5)7-2;1-6-7(2)8(10)11-9(3,4)5;;;;;;;;;;/h11H,4-10H2,1-3H3;7-8H2,1-6H3;7H2,1-6H3;8H,6-7H2,1-5H3;7H,6H2,1-5H3;10*1H4
InChIKeySSRCYAGXAVNEET-UHFFFAOYSA-N
XLogP21.11
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.83
LogP ≤ 521.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;2-methylbutan-2-yl 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 159238972
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2-methylbutanoate
CID 160921526
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162117868
(1-ethylcycloheptyl) 2,2-dimethylbutanoate;(1-ethylcycloheptyl) 2-methylbutanoate;(1-methylcycloheptyl) 2,2-dimethylbutanoate;(1-methylcycloheptyl) 2-methylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2,2-dimethylbutanoate;(1,2,7,7-tetramethyl-2-bicyclo[2.2.1]heptanyl) 2-methylbutanoate
CID 161202784
(1-ethylcyclopentyl) 2-methylbutanoate;2,2,2-trifluoroethyl 2-methylbutanoate
CID 163540697
(1-ethylcyclopentyl) 2,2,3-trimethylbutanoate
CID 123394961
2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;bis(2-[2-(1-methylcyclohexyl)oxy-2-oxoethoxy]ethyl 2-methylbutanoate)
CID 162220075
[1-(2-methylbutyl)cyclopentyl] 2,2-dimethylbutanoate
CID 121368364
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[5,5,5-trifluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-(trifluoromethyl)pentan-2-yl] 2,2-dimethylbutanoate
CID 91213186
(1-ethylcyclopentyl) 2-methylpentanoate
CID 70972017
tris(1-butan-2-yl-4-(1-cyclohexyloxyethoxy)benzene);bis(tert-butyl 2,2-dimethylbutanoate);(1-ethylcyclopentyl) 2,2-dimethylbutanoate;methane;tetrakis(2-methoxyethyl 2,2-dimethylbutanoate)
CID 159046280
(10-ethylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(10-ethylspiro[4.5]decan-10-yl) 2-methylbutanoate;(4-ethylspiro[4.4]nonan-4-yl) 2,2-dimethylbutanoate;(4-ethylspiro[4.4]nonan-4-yl) 2-methylbutanoate;methane;(4-methylspiro[4.5]decan-4-yl) 2,2-dimethylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2,2-dimethylbutanoate;(4-methylspiro[4.5]decan-4-yl) 2-methylbutanoate;(10-methylspiro[4.5]decan-10-yl) 2-methylbutanoate;(4-methylspiro[4.4]nonan-4-yl) 2,2-dimethylbutanoate;(4-methylspiro[4.4]nonan-4-yl) 2-methylbutanoate;(5-methylspiro[5.5]undecan-5-yl) 2,2-dimethylbutanoate;(5-methylspiro[5.5]undecan-5-yl) 2-methylbutanoate
CID 159623349

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate?
The IUPAC name of tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate (CID 160926216) is tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate.
What is the SMILES notation for tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate?
The canonical SMILES for tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC(C)(C)C.CCC(C)(C)OC(=O)C(C)(C)CC.CCC(C)C(=O)OC(C)(C)C.CCC(C)C(=O)OC(C)(C)CC.CCC(C)C(=O)OC1(CC)CCCCC1.
What is the InChIKey of tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate?
The InChIKey is SSRCYAGXAVNEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2.C11H22O2.2C10H20O2.C9H18O2.10CH4/c1-4-11(3)12(14)15-13(5-2)9-7-6-8-10-13;1-7-10(3,4)9(12)13-11(5,6)8-2;1-7-10(5,6)8(11)12-9(2,3)4;1-6-8(3)9(11)12-10(4,5)7-2;1-6-7(2)8(10)11-9(3,4)5;;;;;;;;;;/h11H,4-10H2,1-3H3;7-8H2,1-6H3;7H2,1-6H3;8H,6-7H2,1-5H3;7H,6H2,1-5H3;10*1H4.
What are the key properties of tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate?
tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate has a molecular weight of 1061.83 g/mol, XLogP of 21.11, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethylbutanoate;tert-butyl 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;methane;2-methylbutan-2-yl 2,2-dimethylbutanoate;2-methylbutan-2-yl 2-methylbutanoate is sourced from PubChem (CID 160926216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).