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

C117H208O12Si — CID 159484850

IUPACbenzyl 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
SMILESC.C=CCC(C)C.C=CCOC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)CC(C)C.CC(C)CCCCOC(=O)C(C)C.CC(C)COC(=O)C(C)C.CC(C)C[Si](C)(C)C(C)C.CC(C)Cc1ccc(CO)cc1.CC(C)Cc1ccccc1.CCC(C)C
InChIInChI=1S/C18H18O2.C11H14O2.C11H22O2.C11H16O.C10H14.C9H22Si.C8H16O2.C7H12O2.C7H16.C6H12.C5H10O.C5H12.2C4H10.CH4/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)7-5-6-8-13-11(12)10(3)4;1-9(2)7-10-3-5-11(8-12)6-4-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-10(5,6)9(3)4;1-6(2)5-10-8(9)7(3)4;1-4-5-9-7(8)6(2)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4(2)5(3)6;1-4-5(2)3;2*1-4(2)3;/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;9-10H,5-8H2,1-4H3;3-6,9,12H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;8-9H,7H2,1-6H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;4H,1-3H3;5H,4H2,1-3H3;2*4H,1-3H3;1H4
InChIKeyLXLLUWIKNBWJDX-UHFFFAOYSA-N
MW1835.02 g/mol
LogP33.78
Rot. Bonds32

About 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

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 (PubChem CID 159484850) has the molecular formula C117H208O12Si and a molecular weight of 1835.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID159484850
Molecular FormulaC117H208O12Si
Molecular Weight1835.02 g/mol
Exact Mass1833.54
IUPAC Namebenzyl 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
SMILESC.C=CCC(C)C.C=CCOC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)CC(C)C.CC(C)CCCCOC(=O)C(C)C.CC(C)COC(=O)C(C)C.CC(C)C[Si](C)(C)C(C)C.CC(C)Cc1ccc(CO)cc1.CC(C)Cc1ccccc1.CCC(C)C
InChIInChI=1S/C18H18O2.C11H14O2.C11H22O2.C11H16O.C10H14.C9H22Si.C8H16O2.C7H12O2.C7H16.C6H12.C5H10O.C5H12.2C4H10.CH4/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)7-5-6-8-13-11(12)10(3)4;1-9(2)7-10-3-5-11(8-12)6-4-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-10(5,6)9(3)4;1-6(2)5-10-8(9)7(3)4;1-4-5-9-7(8)6(2)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4(2)5(3)6;1-4-5(2)3;2*1-4(2)3;/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;9-10H,5-8H2,1-4H3;3-6,9,12H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;8-9H,7H2,1-6H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;4H,1-3H3;5H,4H2,1-3H3;2*4H,1-3H3;1H4
InChIKeyLXLLUWIKNBWJDX-UHFFFAOYSA-N
XLogP33.78
TPSA168.80 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001835.02
LogP ≤ 533.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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 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 with MolForge

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Related Compounds

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;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 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;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 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;tert-butyl-dimethyl-propan-2-ylsilane;tert-butyl 2-methylpropanoate;9H-fluoren-9-yl 2-methylpropanoate;2-methylbutane;3-methylbutan-2-one;(2-methyl-1,1-diphenylpropyl)benzene;1-methyl-4-(2-methylpropyl)benzene;4-methylpent-1-ene;2-methylpropane;2-methylpropylbenzene;prop-2-enyl 2-methylpropanoate;2,2,3-trimethylbutane;2-trimethylsilylethyl 2-methylpropanoate
CID 160654257
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
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 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 (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C=CCC(C)C.C=CCOC(=O)C(C)C.CC(=O)C(C)C.CC(C)C.CC(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.CC(C)CC(C)C.CC(C)CCCCOC(=O)C(C)C.CC(C)COC(=O)C(C)C.CC(C)C[Si](C)(C)C(C)C.CC(C)Cc1ccc(CO)cc1.CC(C)Cc1ccccc1.CCC(C)C.
What is the InChIKey of 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?
The InChIKey is LXLLUWIKNBWJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.C11H14O2.C11H22O2.C11H16O.C10H14.C9H22Si.C8H16O2.C7H12O2.C7H16.C6H12.C5H10O.C5H12.2C4H10.CH4/c1-12(2)18(19)20-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17;1-9(2)11(12)13-8-10-6-4-3-5-7-10;1-9(2)7-5-6-8-13-11(12)10(3)4;1-9(2)7-10-3-5-11(8-12)6-4-10;1-9(2)8-10-6-4-3-5-7-10;1-8(2)7-10(5,6)9(3)4;1-6(2)5-10-8(9)7(3)4;1-4-5-9-7(8)6(2)3;1-6(2)5-7(3)4;1-4-5-6(2)3;1-4(2)5(3)6;1-4-5(2)3;2*1-4(2)3;/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;9-10H,5-8H2,1-4H3;3-6,9,12H,7-8H2,1-2H3;3-7,9H,8H2,1-2H3;8-9H,7H2,1-6H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;6-7H,5H2,1-4H3;4,6H,1,5H2,2-3H3;4H,1-3H3;5H,4H2,1-3H3;2*4H,1-3H3;1H4.
What are the key properties of 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?
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 has a molecular weight of 1835.02 g/mol, XLogP of 33.78, 32 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159484850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).