benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate

C75H115NO16 — CID 158282675

IUPACbenzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate
SMILESC.C=COC(=O)C(C)C.CC(C)=C(C)C.CC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)C(=O)OCc1ccccc1[N+](=O)[O-].CCCCOC(=O)C(C)C.CCOC(=O)C(C)C
InChIInChI=1S/C18H18O2.C11H13NO4.C11H14O2.2C8H16O2.C6H12O2.C6H10O2.C6H12.CH4/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-8(2)11(13)16-7-9-5-3-4-6-10(9)12(14)15;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-4-5-6-10-8(9)7(2)3;2*1-4-8-6(7)5(2)3;1-5(2)6(3)4;/h3-10,12,17H,11H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;6H,1-5H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4-5H,1H2,2-3H3;1-4H3;1H4
InChIKeyGKKAYWKLYOIGTD-UHFFFAOYSA-N
MW1286.74 g/mol
LogP18.18
Rot. Bonds19

About benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate

benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate (PubChem CID 158282675) has the molecular formula C75H115NO16 and a molecular weight of 1286.74 g/mol. Its IUPAC name is benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate.

Molecular Properties

Compound Namebenzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate
PubChem CID158282675
Molecular FormulaC75H115NO16
Molecular Weight1286.74 g/mol
Exact Mass1285.82
IUPAC Namebenzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate
SMILESC.C=COC(=O)C(C)C.CC(C)=C(C)C.CC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)C(=O)OCc1ccccc1[N+](=O)[O-].CCCCOC(=O)C(C)C.CCOC(=O)C(C)C
InChIInChI=1S/C18H18O2.C11H13NO4.C11H14O2.2C8H16O2.C6H12O2.C6H10O2.C6H12.CH4/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-8(2)11(13)16-7-9-5-3-4-6-10(9)12(14)15;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-4-5-6-10-8(9)7(2)3;2*1-4-8-6(7)5(2)3;1-5(2)6(3)4;/h3-10,12,17H,11H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;6H,1-5H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4-5H,1H2,2-3H3;1-4H3;1H4
InChIKeyGKKAYWKLYOIGTD-UHFFFAOYSA-N
XLogP18.18
TPSA227.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001286.74
LogP ≤ 518.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate with MolForge

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Related Compounds

benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate
CID 158425527
butyl (2S)-2-[[(2R)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]propanoyl]-methylamino]-3,3-dimethylpent-4-enoate
CID 121322355
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
butyl 9H-fluoren-9-ylmethyl carbonate
CID 114289496
benzyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoate
CID 21074486
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
methyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2-nitro-5-phenylmethoxyphenyl)propanoyl]amino]propanoate
CID 10371724
9H-fluoren-9-ylmethyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-N-[(2-nitrophenyl)methyl]carbamate
CID 176729821
4-O-benzyl 1-O-tert-butyl 3-methyl-2-pentylbutanedioate
CID 175438683
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
1-O-tert-butyl 4-O-(9H-fluoren-9-ylmethyl) 2-[3-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]propyl]butanedioate
CID 165053014
(2-nitrophenyl)methyl 2-phenylacetate
CID 2752985

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate?
The IUPAC name of benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate (CID 158282675) is benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate.
What is the SMILES notation for benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate?
The canonical SMILES for benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate is C.C=COC(=O)C(C)C.CC(C)=C(C)C.CC(C)C(=O)OC(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)C(=O)OCc1ccccc1[N+](=O)[O-].CCCCOC(=O)C(C)C.CCOC(=O)C(C)C.
What is the InChIKey of benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate?
The InChIKey is GKKAYWKLYOIGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.C11H13NO4.C11H14O2.2C8H16O2.C6H12O2.C6H10O2.C6H12.CH4/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-8(2)11(13)16-7-9-5-3-4-6-10(9)12(14)15;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-6(2)7(9)10-8(3,4)5;1-4-5-6-10-8(9)7(2)3;2*1-4-8-6(7)5(2)3;1-5(2)6(3)4;/h3-10,12,17H,11H2,1-2H3;3-6,8H,7H2,1-2H3;3-7,9H,8H2,1-2H3;6H,1-5H3;7H,4-6H2,1-3H3;5H,4H2,1-3H3;4-5H,1H2,2-3H3;1-4H3;1H4.
What are the key properties of benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate?
benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate has a molecular weight of 1286.74 g/mol, XLogP of 18.18, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylpropanoate;butyl 2-methylpropanoate;tert-butyl 2-methylpropanoate;2,3-dimethylbut-2-ene;ethenyl 2-methylpropanoate;ethyl 2-methylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;(2-nitrophenyl)methyl 2-methylpropanoate is sourced from PubChem (CID 158282675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).