benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene

C157H254O18Si3 — CID 158846636

IUPACbenzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene
SMILESC.C.C.C.C.C.C.C.C=CCCC.C=CCOC(C)=O.CC.CC.CC(=O)OC(C)(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCC[SiH2]C(C)(C)C.CC(=O)OCc1ccccc1.CC(C)(C)C.CC(C)(C)OC=O.CC(C)(C)[Si](C)(C)C.CC(C)=O.CC(c1ccccc1)(c1ccccc1)c1ccccc1.CCC.CCc1ccc(OC)cc1.CCc1ccccc1.C[SiH](C)C(C)(C)C.Cc1ccccc1.O=COCC1c2ccccc2-c2ccccc21.O=COCc1ccccc1
InChIInChI=1S/C20H18.C16H14O2.C15H12O2.C9H10O2.C9H12O.C8H18O2Si.C8H8O2.C8H10.C7H18Si.C7H8.C6H12O2.C6H16Si.C5H10O2.C5H8O2.C5H12.C5H10.C3H6O.C3H8.2C2H6.8CH4/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;16-10-17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-8(10)11-7-9-5-3-2-4-6-9;1-3-8-4-6-9(10-2)7-5-8;1-7(9)10-5-6-11-8(2,3)4;9-7-10-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-7(2,3)8(4,5)6;1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;1-6(2,3)7(4)5;1-5(2,3)7-4-6;1-3-4-7-5(2)6;1-5(2,3)4;1-3-5-4-2;1-3(2)4;1-3-2;2*1-2;;;;;;;;/h2-16H,1H3;2-9,16H,10H2,1H3;1-8,10,15H,9H2;2-6H,7H2,1H3;4-7H,3H2,1-2H3;5-6,11H2,1-4H3;1-5,7H,6H2;3-7H,2H2,1H3;1-6H3;2-6H,1H3;1-4H3;7H,1-5H3;4H,1-3H3;3H,1,4H2,2H3;1-4H3;3H,1,4-5H2,2H3;1-2H3;3H2,1-2H3;2*1-2H3;8*1H4
InChIKeyIYXLTQUYIUFJTR-UHFFFAOYSA-N
MW2514.00 g/mol
LogP43.96
Rot. Bonds24

About benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene

benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene (PubChem CID 158846636) has the molecular formula C157H254O18Si3 and a molecular weight of 2514.00 g/mol. Its IUPAC name is benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene.

Molecular Properties

Compound Namebenzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene
PubChem CID158846636
Molecular FormulaC157H254O18Si3
Molecular Weight2514.00 g/mol
Exact Mass2511.83
IUPAC Namebenzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene
SMILESC.C.C.C.C.C.C.C.C=CCCC.C=CCOC(C)=O.CC.CC.CC(=O)OC(C)(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCC[SiH2]C(C)(C)C.CC(=O)OCc1ccccc1.CC(C)(C)C.CC(C)(C)OC=O.CC(C)(C)[Si](C)(C)C.CC(C)=O.CC(c1ccccc1)(c1ccccc1)c1ccccc1.CCC.CCc1ccc(OC)cc1.CCc1ccccc1.C[SiH](C)C(C)(C)C.Cc1ccccc1.O=COCC1c2ccccc2-c2ccccc21.O=COCc1ccccc1
InChIInChI=1S/C20H18.C16H14O2.C15H12O2.C9H10O2.C9H12O.C8H18O2Si.C8H8O2.C8H10.C7H18Si.C7H8.C6H12O2.C6H16Si.C5H10O2.C5H8O2.C5H12.C5H10.C3H6O.C3H8.2C2H6.8CH4/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;16-10-17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-8(10)11-7-9-5-3-2-4-6-9;1-3-8-4-6-9(10-2)7-5-8;1-7(9)10-5-6-11-8(2,3)4;9-7-10-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-7(2,3)8(4,5)6;1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;1-6(2,3)7(4)5;1-5(2,3)7-4-6;1-3-4-7-5(2)6;1-5(2,3)4;1-3-5-4-2;1-3(2)4;1-3-2;2*1-2;;;;;;;;/h2-16H,1H3;2-9,16H,10H2,1H3;1-8,10,15H,9H2;2-6H,7H2,1H3;4-7H,3H2,1-2H3;5-6,11H2,1-4H3;1-5,7H,6H2;3-7H,2H2,1H3;1-6H3;2-6H,1H3;1-4H3;7H,1-5H3;4H,1-3H3;3H,1,4H2,2H3;1-4H3;3H,1,4-5H2,2H3;1-2H3;3H2,1-2H3;2*1-2H3;8*1H4
InChIKeyIYXLTQUYIUFJTR-UHFFFAOYSA-N
XLogP43.96
TPSA236.70 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002514.00
LogP ≤ 543.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene with MolForge

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Related Compounds

benzyl acetate;ethane;ethylbenzene;(4-ethylphenyl)methanol;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;2-methylbutane;5-methylhexyl acetate;2-methylpropyl acetate;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;trimethyl(2-methylpropyl)silane
CID 158396195
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042
benzyl formate;benzyl 2-methylpropanoate;ethane;9H-fluoren-9-ylmethyl formate;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;1-methoxy-4-methylbenzene;bis(2-methylbutane);3-methylbutan-2-one;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate;toluene;trimethyl(2-methylpropyl)silane
CID 158341338
benzyl acetate;but-1-ene;ethane;ethylbenzene;(4-ethylphenyl)methanol;9H-fluoren-9-ylmethyl acetate;2-methylbutane;2-methylpropyl acetate;propan-2-one;prop-2-enyl acetate;trimethyl(2-methylpropyl)silane;2-trimethylsilylethyl acetate
CID 160621617
ethane;ethylbenzene;(4-ethylphenyl)methanol;9H-fluoren-9-ylmethyl acetate;2-methylbutane;5-methylhexyl acetate;2-methylpropyl acetate;pent-1-ene;4-phenylbutan-2-one;propane;propan-2-one;prop-2-enyl acetate;trimethyl(2-methylpropyl)silane
CID 159350850
benzyl 2-methylpropanoate;tert-butyl-dimethyl-propan-2-ylsilane;tert-butyl(dimethyl)silane;tert-butyl 2-methylpropanoate;9H-fluoren-9-yl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;(2-methyl-1,1-diphenylpropyl)benzene;5-methylhex-1-ene;1-methyl-4-(2-methylpropyl)benzene;2-methylpropane;2-methylpropylbenzene;prop-2-enyl 2-methylpropanoate;2,2,3-trimethylbutane;2-trimethylsilylethyl 2-methylpropanoate
CID 158479894
9H-fluoren-9-ylmethyl (4-methoxyphenyl)methyl carbonate
CID 173166332
benzyl 2,2-dimethylpropanoate;tert-butylbenzene;tert-butyl 2,2-dimethylpropanoate;tert-butyl(trimethyl)silane;2,2-dimethylbutane;3,3-dimethylbutan-2-one;(2,2-dimethyl-1,1-diphenylpropyl)benzene;4,4-dimethylpent-1-ene;2,2-dimethylpropane;[4-(2,2-dimethylpropyl)phenyl]methanol;ethane;9H-fluoren-9-ylmethyl 2,2-dimethylpropanoate;prop-2-enyl 2,2-dimethylpropanoate;2,2,3,3-tetramethylbutane;2-trimethylsilylethyl 2-methylpropanoate
CID 167667093
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
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]butanedioate;(3S)-3-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 164977524
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
1-O-tert-butyl 4-O-prop-2-enyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]butanedioate
CID 155135673

Frequently Asked Questions

What is the IUPAC name of benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene?
The IUPAC name of benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene (CID 158846636) is benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene.
What is the SMILES notation for benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene?
The canonical SMILES for benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene is C.C.C.C.C.C.C.C.C=CCCC.C=CCOC(C)=O.CC.CC.CC(=O)OC(C)(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCC[SiH2]C(C)(C)C.CC(=O)OCc1ccccc1.CC(C)(C)C.CC(C)(C)OC=O.CC(C)(C)[Si](C)(C)C.CC(C)=O.CC(c1ccccc1)(c1ccccc1)c1ccccc1.CCC.CCc1ccc(OC)cc1.CCc1ccccc1.C[SiH](C)C(C)(C)C.Cc1ccccc1.O=COCC1c2ccccc2-c2ccccc21.O=COCc1ccccc1.
What is the InChIKey of benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene?
The InChIKey is IYXLTQUYIUFJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18.C16H14O2.C15H12O2.C9H10O2.C9H12O.C8H18O2Si.C8H8O2.C8H10.C7H18Si.C7H8.C6H12O2.C6H16Si.C5H10O2.C5H8O2.C5H12.C5H10.C3H6O.C3H8.2C2H6.8CH4/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19;1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;16-10-17-9-15-13-7-3-1-5-11(13)12-6-2-4-8-14(12)15;1-8(10)11-7-9-5-3-2-4-6-9;1-3-8-4-6-9(10-2)7-5-8;1-7(9)10-5-6-11-8(2,3)4;9-7-10-6-8-4-2-1-3-5-8;1-2-8-6-4-3-5-7-8;1-7(2,3)8(4,5)6;1-7-5-3-2-4-6-7;1-5(7)8-6(2,3)4;1-6(2,3)7(4)5;1-5(2,3)7-4-6;1-3-4-7-5(2)6;1-5(2,3)4;1-3-5-4-2;1-3(2)4;1-3-2;2*1-2;;;;;;;;/h2-16H,1H3;2-9,16H,10H2,1H3;1-8,10,15H,9H2;2-6H,7H2,1H3;4-7H,3H2,1-2H3;5-6,11H2,1-4H3;1-5,7H,6H2;3-7H,2H2,1H3;1-6H3;2-6H,1H3;1-4H3;7H,1-5H3;4H,1-3H3;3H,1,4H2,2H3;1-4H3;3H,1,4-5H2,2H3;1-2H3;3H2,1-2H3;2*1-2H3;8*1H4.
What are the key properties of benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene?
benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene has a molecular weight of 2514.00 g/mol, XLogP of 43.96, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;benzyl formate;tert-butyl acetate;tert-butyl(dimethyl)silane;tert-butyl formate;2-tert-butylsilylethyl acetate;tert-butyl(trimethyl)silane;2,2-dimethylpropane;1,1-diphenylethylbenzene;ethane;ethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate;9H-fluoren-9-ylmethyl formate;methane;pent-1-ene;propane;propan-2-one;prop-2-enyl acetate;toluene is sourced from PubChem (CID 158846636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).