tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane

C119H202O16 — CID 159055062

IUPACtert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane
SMILESCC(=O)OC(C)(C)C.CC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(C)OC12CC3CC(CC(C3)C1)C2.CC(C)OC1C2CC3CC(C2)CC1C3.CCC(=O)OC(C)(C)C.CCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(=O)OC1(CC)CCCCC1.CCOC1C2CC3CC(C2)CC1C3.CCOC1CCCCC1.CCOCC12CC3CC(CC(C3)C1)C2.CCOCc1ccccc1
InChIInChI=1S/C14H22O2.C13H20O2.3C13H22O.C12H20O.C11H20O2.C9H12O.C8H16O.C7H14O2.C6H12O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-8(14)15-13(2)11-4-9-3-10(6-11)7-12(13)5-9;1-9(2)14-13-6-10-3-11(7-13)5-12(4-10)8-13;1-8(2)14-13-11-4-9-3-10(6-11)7-12(13)5-9;1-2-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13;1-2-13-12-10-4-8-3-9(6-10)7-11(12)5-8;1-3-10(12)13-11(4-2)8-6-5-7-9-11;1-2-10-8-9-6-4-3-5-7-9;1-2-9-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4;1-5(7)8-6(2,3)4/h9-12H,3-8H2,1-2H3;9-12H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;10-12H,2-9H2,1H3;8-12H,2-7H2,1H3;3-9H2,1-2H3;3-7H,2,8H2,1H3;8H,2-7H2,1H3;5H2,1-4H3;1-4H3
InChIKeyJXTFRGIZEOJCJZ-UHFFFAOYSA-N
MW1888.91 g/mol
LogP29.34
Rot. Bonds21

About tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane

tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane (PubChem CID 159055062) has the molecular formula C119H202O16 and a molecular weight of 1888.91 g/mol. Its IUPAC name is tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane.

Molecular Properties

Compound Nametert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane
PubChem CID159055062
Molecular FormulaC119H202O16
Molecular Weight1888.91 g/mol
Exact Mass1887.50
IUPAC Nametert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane
SMILESCC(=O)OC(C)(C)C.CC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(C)OC12CC3CC(CC(C3)C1)C2.CC(C)OC1C2CC3CC(C2)CC1C3.CCC(=O)OC(C)(C)C.CCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(=O)OC1(CC)CCCCC1.CCOC1C2CC3CC(C2)CC1C3.CCOC1CCCCC1.CCOCC12CC3CC(CC(C3)C1)C2.CCOCc1ccccc1
InChIInChI=1S/C14H22O2.C13H20O2.3C13H22O.C12H20O.C11H20O2.C9H12O.C8H16O.C7H14O2.C6H12O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-8(14)15-13(2)11-4-9-3-10(6-11)7-12(13)5-9;1-9(2)14-13-6-10-3-11(7-13)5-12(4-10)8-13;1-8(2)14-13-11-4-9-3-10(6-11)7-12(13)5-9;1-2-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13;1-2-13-12-10-4-8-3-9(6-10)7-11(12)5-8;1-3-10(12)13-11(4-2)8-6-5-7-9-11;1-2-10-8-9-6-4-3-5-7-9;1-2-9-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4;1-5(7)8-6(2,3)4/h9-12H,3-8H2,1-2H3;9-12H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;10-12H,2-9H2,1H3;8-12H,2-7H2,1H3;3-9H2,1-2H3;3-7H,2,8H2,1H3;8H,2-7H2,1H3;5H2,1-4H3;1-4H3
InChIKeyJXTFRGIZEOJCJZ-UHFFFAOYSA-N
XLogP29.34
TPSA186.88 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms135
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001888.91
LogP ≤ 529.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane with MolForge

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Related Compounds

[2-[2-(1-adamantyl)propan-2-yloxy]-2-oxoethyl] 2,2-dimethylbutanoate;tert-butyl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;2-cyclohexylpropan-2-yl 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[3-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;(1-ethylcyclopentyl) 2-[4-[(4-butan-2-ylphenyl)methoxy]phenoxy]acetate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159197448
1-O-[1-(2-adamantyloxy)ethyl] 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;1-O-(2-adamantyloxymethyl) 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;carbanylium;1-O-(1-cyclohexyloxyethyl) 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;1-O-(cyclohexyloxymethyl) 4-O-(2,2-difluoropropyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(1-ethylcyclopentyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(2-methyl-2-adamantyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(2-propan-2-yl-2-adamantyl) 2-methylidenebutanedioate;4-O-(2,2-difluoropropyl) 1-O-(1-propan-2-ylcyclopentyl) 2-methylidenebutanedioate
CID 158872385
1-cyclohexyl-3-ethoxycyclohexane;1-ethoxyadamantane;2-ethoxyadamantane;1-(ethoxymethyl)adamantane;2-(ethoxymethyl)adamantane
CID 161145663
tert-butyl piperidine-1-carboxylate;2-cyclohexylpropan-2-yl 4-phenylbutanoate;2,3-dimethylbutan-2-yl 2-oxopyrrolidine-1-carboxylate;(1-ethylcyclohexyl) 2-oxopyrrolidine-1-carboxylate;3-ethylpentan-3-yl 4-phenylbutanoate;(2-methyl-2-adamantyl) piperidine-1-carboxylate;2-methylbutan-2-yl 4-hydroxypiperidine-1-carboxylate;2-methylbutan-2-yl 4-phenylbutanoate;2-methylbutan-2-yl piperidine-1-carboxylate;(1-methylcyclohexyl) piperidine-1-carboxylate;(1-propan-2-ylcyclohexyl) 4-phenylbutanoate
CID 158167636
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate
CID 160783432
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;methane;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(1-methylcyclopentyl) 2-methylprop-2-enoate
CID 162118755
2-(1-adamantyl)propan-2-yl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclohexyl) 2-methylprop-2-enoate;(1-ethylcyclooctyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;2-methyl-2-(3-methylbuta-1,3-dien-2-yloxy)adamantane;2-naphthalen-2-ylpropan-2-yl 2-methylprop-2-enoate;2-phenylpropan-2-yl 2-methylprop-2-enoate
CID 157149999
1-tert-butyl-2-ethoxy-1-methylcyclohexane;1-cyclohexyl-3-ethoxycyclohexane;1-ethoxyadamantane;2-ethoxyadamantane;1-(ethoxymethyl)adamantane;2-(ethoxymethyl)adamantane;2-ethoxy-4-methyl-1-propan-2-ylcyclohexane
CID 159073779
(4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 171098258
2-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)-4-methyladamantane-1-carboxylate;[5-(cyclohexylmethoxymethoxy)-2-adamantyl] 2,2-difluoropropanoate;cyclohexylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;phenylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;pentakis(1-phenyl-2-(thiolan-1-ium-1-yl)ethanone)
CID 159582051
tert-butyl (4-ethenylphenyl) carbonate;tert-butyl (4-prop-1-en-2-ylphenyl) carbonate;1-ethenyl-4-(1-ethoxyethoxy)benzene;1-ethenyl-4-[(2-methylpropan-2-yl)oxy]benzene;4-ethenylphenol;1-[1-(4-ethenylphenoxy)ethoxy]adamantane;2-[(4-ethenylphenoxy)methoxy]adamantane;2-[(4-ethenylphenoxy)methoxymethyl]adamantane;2-(4-ethenylphenoxy)oxane;(4-ethenylphenyl) acetate;(2-methyl-2-adamantyl) 2-(4-ethenylphenoxy)acetate;4-prop-1-en-2-ylphenol;(4-prop-1-en-2-ylphenyl) acetate
CID 159364951
5-[2-(2-adamantyloxymethoxycarbonyl)prop-2-enoxy]-1,1,2,2-tetrafluoropentane-1-sulfonate;5-[2-(cyclohexyloxymethoxycarbonyl)prop-2-enoxy]-1,1,2,2-tetrafluoropentane-1-sulfonate;5-[2-(ethoxymethoxycarbonyl)prop-2-enoxy]-1,1,2,2-tetrafluoropentane-1-sulfonate;6-[2-[(2-ethyl-2-adamantyl)oxycarbonyl]prop-2-enoxy]-1,1,2,2-tetrafluorohexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[2-[(2-methyl-2-adamantyl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonate;1,1,2,2-tetrafluoro-6-[2-[(2-methylpropan-2-yl)oxycarbonyl]prop-2-enoxy]hexane-1-sulfonate
CID 162209648

Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane?
The IUPAC name of tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane (CID 159055062) is tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane.
What is the SMILES notation for tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane?
The canonical SMILES for tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane is CC(=O)OC(C)(C)C.CC(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(C)OC12CC3CC(CC(C3)C1)C2.CC(C)OC1C2CC3CC(C2)CC1C3.CCC(=O)OC(C)(C)C.CCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(=O)OC1(CC)CCCCC1.CCOC1C2CC3CC(C2)CC1C3.CCOC1CCCCC1.CCOCC12CC3CC(CC(C3)C1)C2.CCOCc1ccccc1.
What is the InChIKey of tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane?
The InChIKey is JXTFRGIZEOJCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2.C13H20O2.3C13H22O.C12H20O.C11H20O2.C9H12O.C8H16O.C7H14O2.C6H12O2/c1-3-13(15)16-14(2)11-5-9-4-10(7-11)8-12(14)6-9;1-8(14)15-13(2)11-4-9-3-10(6-11)7-12(13)5-9;1-9(2)14-13-6-10-3-11(7-13)5-12(4-10)8-13;1-8(2)14-13-11-4-9-3-10(6-11)7-12(13)5-9;1-2-14-9-13-6-10-3-11(7-13)5-12(4-10)8-13;1-2-13-12-10-4-8-3-9(6-10)7-11(12)5-8;1-3-10(12)13-11(4-2)8-6-5-7-9-11;1-2-10-8-9-6-4-3-5-7-9;1-2-9-8-6-4-3-5-7-8;1-5-6(8)9-7(2,3)4;1-5(7)8-6(2,3)4/h9-12H,3-8H2,1-2H3;9-12H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;8-13H,3-7H2,1-2H3;10-12H,2-9H2,1H3;8-12H,2-7H2,1H3;3-9H2,1-2H3;3-7H,2,8H2,1H3;8H,2-7H2,1H3;5H2,1-4H3;1-4H3.
What are the key properties of tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane?
tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane has a molecular weight of 1888.91 g/mol, XLogP of 29.34, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;tert-butyl propanoate;2-ethoxyadamantane;ethoxycyclohexane;1-(ethoxymethyl)adamantane;ethoxymethylbenzene;(1-ethylcyclohexyl) propanoate;(2-methyl-2-adamantyl) acetate;(2-methyl-2-adamantyl) propanoate;1-propan-2-yloxyadamantane;2-propan-2-yloxyadamantane is sourced from PubChem (CID 159055062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).