(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

C86H182O10 — CID 162117868

IUPAC(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
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCC1
InChIInChI=1S/C19H36O2.C17H32O2.C15H28O2.C13H24O2.C12H22O2.10CH4/c1-5-18(2,3)17(20)21-19(4)15-13-11-9-7-6-8-10-12-14-16-19;1-5-16(2,3)15(18)19-17(4)13-11-9-7-6-8-10-12-14-17;1-5-14(3,4)13(16)17-15(6-2)11-9-7-8-10-12-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;;;;;;;;;;/h5-16H2,1-4H3;5-14H2,1-4H3;5-12H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;10*1H4
InChIKeyZGZXTKSJZNYSGI-UHFFFAOYSA-N
MW1376.39 g/mol
LogP29.10
Rot. Bonds17

About (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

(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 (PubChem CID 162117868) has the molecular formula C86H182O10 and a molecular weight of 1376.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162117868
Molecular FormulaC86H182O10
Molecular Weight1376.39 g/mol
Exact Mass1375.37
IUPAC Name(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
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCC1
InChIInChI=1S/C19H36O2.C17H32O2.C15H28O2.C13H24O2.C12H22O2.10CH4/c1-5-18(2,3)17(20)21-19(4)15-13-11-9-7-6-8-10-12-14-16-19;1-5-16(2,3)15(18)19-17(4)13-11-9-7-6-8-10-12-14-17;1-5-14(3,4)13(16)17-15(6-2)11-9-7-8-10-12-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;;;;;;;;;;/h5-16H2,1-4H3;5-14H2,1-4H3;5-12H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;10*1H4
InChIKeyZGZXTKSJZNYSGI-UHFFFAOYSA-N
XLogP29.10
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001376.39
LogP ≤ 529.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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
(8-methylspiro[4.5]decan-8-yl) 2,2-dimethylbutanoate
CID 59602243
methane;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 2,2-dimethylbutanoate
CID 161322097
(4-methyl-1,1-dioxothian-4-yl) 2,2-dimethylbutanoate
CID 165070592
(1-ethylcyclohexyl) 3-ethyl-2,2,3-trimethylpentanoate
CID 123431668
[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
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(1-methylcyclohexyl) 2,2-dimethylbutanoate;(1-methylcyclopentyl) 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 160741292
(1-ethylcyclooctyl) 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclohexyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl] 2,2-dimethylbutanoate;[2-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-2-oxoethyl] 2,2-dimethylbutanoate;[3-[1-(1-methoxy-2-methylpropan-2-yl)cyclopentyl]oxy-3-oxopropyl] 2,2-dimethylbutanoate;(1-methylcyclodecyl) 2,2-dimethylbutanoate;(1-methylcyclododecyl) 2,2-dimethylbutanoate
CID 158161707
2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 157222965
2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate;2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;[2-[2-(1-methylcyclopentyl)oxy-2-oxoethoxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159452104
(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
pentadecakis(1-ethylcyclopentyl) 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
CID 88551593

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC1(C)CCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCC1.CCC(C)(C)C(=O)OC1(C)CCCCCCCCCCC1.CCC1(OC(=O)C(C)(C)CC)CCCC1.CCC1(OC(=O)C(C)(C)CC)CCCCCC1.
What is the InChIKey of (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?
The InChIKey is ZGZXTKSJZNYSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36O2.C17H32O2.C15H28O2.C13H24O2.C12H22O2.10CH4/c1-5-18(2,3)17(20)21-19(4)15-13-11-9-7-6-8-10-12-14-16-19;1-5-16(2,3)15(18)19-17(4)13-11-9-7-6-8-10-12-14-17;1-5-14(3,4)13(16)17-15(6-2)11-9-7-8-10-12-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13;1-5-11(2,3)10(13)14-12(4)8-6-7-9-12;;;;;;;;;;/h5-16H2,1-4H3;5-14H2,1-4H3;5-12H2,1-4H3;5-10H2,1-4H3;5-9H2,1-4H3;10*1H4.
What are the key properties of (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?
(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 has a molecular weight of 1376.39 g/mol, XLogP of 29.10, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162117868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).