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

C104H162O14Si — CID 158396195

IUPACbenzyl 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
SMILESC=CCCC.C=CCOC(C)=O.CC.CC.CC(=O)OCC(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCCCCC(C)C.CC(=O)OCc1ccccc1.CC(C)=O.CC(C)C[Si](C)(C)C.CCC.CCC(C)C.CCc1ccc(CO)cc1.CCc1ccccc1.O=COCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H14O2.C15H12O2.C9H10O2.C9H18O2.C9H12O.C8H10.C7H18Si.C6H12O2.C5H8O2.C5H12.C5H10.C3H6O.C3H8.2C2H6/c1-11(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;1-8(2)6-4-5-7-11-9(3)10;1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;1-7(2)6-8(3,4)5;1-5(2)4-8-6(3)7;1-3-4-7-5(2)6;1-4-5(2)3;1-3-5-4-2;1-3(2)4;1-3-2;2*1-2/h2-9,16H,10H2,1H3;1-8,10,15H,9H2;2-6H,7H2,1H3;8H,4-7H2,1-3H3;3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;7H,6H2,1-5H3;5H,4H2,1-3H3;3H,1,4H2,2H3;5H,4H2,1-3H3;3H,1,4-5H2,2H3;1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyGXONQCGERXTWLA-UHFFFAOYSA-N
MW1664.51 g/mol
LogP27.46
Rot. Bonds24

About 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

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 (PubChem CID 158396195) has the molecular formula C104H162O14Si and a molecular weight of 1664.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID158396195
Molecular FormulaC104H162O14Si
Molecular Weight1664.51 g/mol
Exact Mass1663.17
IUPAC Namebenzyl 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
SMILESC=CCCC.C=CCOC(C)=O.CC.CC.CC(=O)OCC(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCCCCC(C)C.CC(=O)OCc1ccccc1.CC(C)=O.CC(C)C[Si](C)(C)C.CCC.CCC(C)C.CCc1ccc(CO)cc1.CCc1ccccc1.O=COCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C16H14O2.C15H12O2.C9H10O2.C9H18O2.C9H12O.C8H10.C7H18Si.C6H12O2.C5H8O2.C5H12.C5H10.C3H6O.C3H8.2C2H6/c1-11(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;1-8(2)6-4-5-7-11-9(3)10;1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;1-7(2)6-8(3,4)5;1-5(2)4-8-6(3)7;1-3-4-7-5(2)6;1-4-5(2)3;1-3-5-4-2;1-3(2)4;1-3-2;2*1-2/h2-9,16H,10H2,1H3;1-8,10,15H,9H2;2-6H,7H2,1H3;8H,4-7H2,1-3H3;3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;7H,6H2,1-5H3;5H,4H2,1-3H3;3H,1,4H2,2H3;5H,4H2,1-3H3;3H,1,4-5H2,2H3;1-2H3;3H2,1-2H3;2*1-2H3
InChIKeyGXONQCGERXTWLA-UHFFFAOYSA-N
XLogP27.46
TPSA195.10 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms119
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.51
LogP ≤ 527.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

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;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 with MolForge

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Related Compounds

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 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
benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;5-methylhexyl 2-methylpropanoate;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate
CID 161442028
benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;2-methylbutane;3-methylbutan-2-one;5-methylhexyl 2-methylpropanoate;4-methylpent-1-ene;bis(2-methylpropane);2-methylpropylbenzene;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;prop-2-enyl 2-methylpropanoate
CID 159484850
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;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
benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;9H-fluoren-9-ylmethyl 2-methylpropanoate;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;propyl 2-methylpropanoate
CID 157477780
benzyl 2-methylpropanoate;dimethyl-(2-methylpropyl)-propan-2-ylsilane;2,4-dimethylpentane;4,4-dimethylpent-1-ene;2,2-dimethylpropylbenzene;9H-fluoren-9-ylmethyl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;5-methylhexyl 2-methylpropanoate;2-methylpropane;2-methylpropyl 2-methylpropanoate;[4-(2-methylpropyl)phenyl]methanol;molecular hydrogen;9-octa-1,2,3,4,5,6,7-heptaenyl-10-propan-2-ylheptadeca-1,2,3,4,5,6,7,8,10,11,12,13,14,15,16-pentadecaene;prop-2-enyl 2-methylpropanoate
CID 160523205
benzyl acetate;butyl acetate
CID 158391193
2-O-benzyl 1-O-butyl benzene-1,2-dicarboxylate;bis(8-methylnonyl) benzene-1,2-dicarboxylate
CID 90184870
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
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCC.C=CCOC(C)=O.CC.CC.CC(=O)OCC(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCCCCC(C)C.CC(=O)OCc1ccccc1.CC(C)=O.CC(C)C[Si](C)(C)C.CCC.CCC(C)C.CCc1ccc(CO)cc1.CCc1ccccc1.O=COCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is GXONQCGERXTWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2.C15H12O2.C9H10O2.C9H18O2.C9H12O.C8H10.C7H18Si.C6H12O2.C5H8O2.C5H12.C5H10.C3H6O.C3H8.2C2H6/c1-11(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;1-8(2)6-4-5-7-11-9(3)10;1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;1-7(2)6-8(3,4)5;1-5(2)4-8-6(3)7;1-3-4-7-5(2)6;1-4-5(2)3;1-3-5-4-2;1-3(2)4;1-3-2;2*1-2/h2-9,16H,10H2,1H3;1-8,10,15H,9H2;2-6H,7H2,1H3;8H,4-7H2,1-3H3;3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;7H,6H2,1-5H3;5H,4H2,1-3H3;3H,1,4H2,2H3;5H,4H2,1-3H3;3H,1,4-5H2,2H3;1-2H3;3H2,1-2H3;2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1664.51 g/mol, XLogP of 27.46, 24 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158396195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).