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

C83H138O12Si2 — CID 160621617

IUPACbenzyl 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
SMILESC=CCC.C=CCOC(C)=O.CC.CC.CC(=O)OCC(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCC[Si](C)(C)C.CC(=O)OCc1ccccc1.CC(C)=O.CC(C)C[Si](C)(C)C.CCC(C)C.CCc1ccc(CO)cc1.CCc1ccccc1
InChIInChI=1S/C16H14O2.C9H10O2.C9H12O.C8H10.C7H16O2Si.C7H18Si.C6H12O2.C5H8O2.C5H12.C4H8.C3H6O.2C2H6/c1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-8(10)11-7-9-5-3-2-4-6-9;1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;1-7(8)9-5-6-10(2,3)4;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;1-3-4-2;1-3(2)4;2*1-2/h2-9,16H,10H2,1H3;2-6H,7H2,1H3;3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;5-6H2,1-4H3;7H,6H2,1-5H3;5H,4H2,1-3H3;3H,1,4H2,2H3;5H,4H2,1-3H3;3H,1,4H2,2H3;1-2H3;2*1-2H3
InChIKeyRGTVGEAYQGJGDR-UHFFFAOYSA-N
MW1384.18 g/mol
LogP22.19
Rot. Bonds18

About 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

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 (PubChem CID 160621617) has the molecular formula C83H138O12Si2 and a molecular weight of 1384.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID160621617
Molecular FormulaC83H138O12Si2
Molecular Weight1384.18 g/mol
Exact Mass1382.97
IUPAC Namebenzyl 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
SMILESC=CCC.C=CCOC(C)=O.CC.CC.CC(=O)OCC(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCC[Si](C)(C)C.CC(=O)OCc1ccccc1.CC(C)=O.CC(C)C[Si](C)(C)C.CCC(C)C.CCc1ccc(CO)cc1.CCc1ccccc1
InChIInChI=1S/C16H14O2.C9H10O2.C9H12O.C8H10.C7H16O2Si.C7H18Si.C6H12O2.C5H8O2.C5H12.C4H8.C3H6O.2C2H6/c1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-8(10)11-7-9-5-3-2-4-6-9;1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;1-7(8)9-5-6-10(2,3)4;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;1-3-4-2;1-3(2)4;2*1-2/h2-9,16H,10H2,1H3;2-6H,7H2,1H3;3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;5-6H2,1-4H3;7H,6H2,1-5H3;5H,4H2,1-3H3;3H,1,4H2,2H3;5H,4H2,1-3H3;3H,1,4H2,2H3;1-2H3;2*1-2H3
InChIKeyRGTVGEAYQGJGDR-UHFFFAOYSA-N
XLogP22.19
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001384.18
LogP ≤ 522.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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 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 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;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 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 2,2-dimethylpropanoate;tert-butyl 2,2-dimethylpropanoate;tert-butyl-dimethyl-propan-2-ylsilane;3,3-dimethylbutan-2-one;(2,2-dimethyl-1,1-diphenylpropyl)benzene;4,4-dimethylpent-1-ene;2,2-dimethylpropylbenzene;[4-(2,2-dimethylpropyl)phenyl]methanol;9H-fluoren-9-ylmethyl 2-methylpropanoate;methane;methyl(oxo)borane;2-methylpropane;prop-2-enyl 2,2-dimethylpropanoate;2,2,3,3-tetramethylbutane;2-trimethylsilylethyl 2-methylpropanoate
CID 160841339
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
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;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
1,1-diphenylethylbenzene;1-ethyl-4-methoxybenzene;9H-fluoren-9-ylmethyl acetate
CID 91382042

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC.C=CCOC(C)=O.CC.CC.CC(=O)OCC(C)C.CC(=O)OCC1c2ccccc2-c2ccccc21.CC(=O)OCC[Si](C)(C)C.CC(=O)OCc1ccccc1.CC(C)=O.CC(C)C[Si](C)(C)C.CCC(C)C.CCc1ccc(CO)cc1.CCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is RGTVGEAYQGJGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O2.C9H10O2.C9H12O.C8H10.C7H16O2Si.C7H18Si.C6H12O2.C5H8O2.C5H12.C4H8.C3H6O.2C2H6/c1-11(17)18-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16;1-8(10)11-7-9-5-3-2-4-6-9;1-2-8-3-5-9(7-10)6-4-8;1-2-8-6-4-3-5-7-8;1-7(8)9-5-6-10(2,3)4;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;1-3-4-2;1-3(2)4;2*1-2/h2-9,16H,10H2,1H3;2-6H,7H2,1H3;3-6,10H,2,7H2,1H3;3-7H,2H2,1H3;5-6H2,1-4H3;7H,6H2,1-5H3;5H,4H2,1-3H3;3H,1,4H2,2H3;5H,4H2,1-3H3;3H,1,4H2,2H3;1-2H3;2*1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1384.18 g/mol, XLogP of 22.19, 18 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160621617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).