benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate

C51H74O9 — CID 158425527

IUPACbenzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate
SMILESC=CCOC(=O)C(C)(C)C.CC(=O)C(C)C.CC(C)(C)OC(=O)C(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O2.C11H14O2.C9H18O2.C8H14O2.C5H10O/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;1-8(2,3)7(10)11-9(4,5)6;1-5-6-10-7(9)8(2,3)4;1-4(2)5(3)6/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;1-6H3;5H,1,6H2,2-4H3;4H,1-3H3
InChIKeyHAZRHZBXPBIUHZ-UHFFFAOYSA-N
MW831.14 g/mol
LogP11.75
Rot. Bonds9

About benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate

benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate (PubChem CID 158425527) has the molecular formula C51H74O9 and a molecular weight of 831.14 g/mol. Its IUPAC name is benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Namebenzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate
PubChem CID158425527
Molecular FormulaC51H74O9
Molecular Weight831.14 g/mol
Exact Mass830.53
IUPAC Namebenzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate
SMILESC=CCOC(=O)C(C)(C)C.CC(=O)C(C)C.CC(C)(C)OC(=O)C(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1
InChIInChI=1S/C18H18O2.C11H14O2.C9H18O2.C8H14O2.C5H10O/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;1-8(2,3)7(10)11-9(4,5)6;1-5-6-10-7(9)8(2,3)4;1-4(2)5(3)6/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;1-6H3;5H,1,6H2,2-4H3;4H,1-3H3
InChIKeyHAZRHZBXPBIUHZ-UHFFFAOYSA-N
XLogP11.75
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.14
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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 2,2-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;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-(9H-fluoren-9-ylmethyl) 3-O-prop-2-enyl 2-amino-2-(iodomethyl)propanedioate
CID 175014630
9H-fluoren-9-ylmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoate
CID 100928043
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)pent-4-enoate
CID 102217159
prop-2-enyl 2-[9H-fluoren-9-ylmethoxycarbonyl-[2-[[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]acetyl]amino]ethyl]amino]acetate
CID 101062682
dibenzyl (2S)-2-[[(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]pentanedioate
CID 166162374
1-O-benzyl 5-O-(9H-fluoren-9-ylmethyl) (2R)-2-(propan-2-yloxymethyl)pentanedioate
CID 163757826
4-O-tert-butyl 1-O-prop-2-enyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)butanedioate
CID 11662410
tert-butyl (2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylmethoxybutanoate
CID 153301488
9H-fluoren-9-ylmethyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 10961226

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate?
The IUPAC name of 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) is benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate.
What is the SMILES notation for benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate?
The canonical SMILES for benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate is C=CCOC(=O)C(C)(C)C.CC(=O)C(C)C.CC(C)(C)OC(=O)C(C)(C)C.CC(C)C(=O)OCC1c2ccccc2-c2ccccc21.CC(C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate?
The InChIKey is HAZRHZBXPBIUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2.C11H14O2.C9H18O2.C8H14O2.C5H10O/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;1-8(2,3)7(10)11-9(4,5)6;1-5-6-10-7(9)8(2,3)4;1-4(2)5(3)6/h3-10,12,17H,11H2,1-2H3;3-7,9H,8H2,1-2H3;1-6H3;5H,1,6H2,2-4H3;4H,1-3H3.
What are the key properties of benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate?
benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate has a molecular weight of 831.14 g/mol, XLogP of 11.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methylpropanoate;tert-butyl 2,2-dimethylpropanoate;9H-fluoren-9-ylmethyl 2-methylpropanoate;3-methylbutan-2-one;prop-2-enyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158425527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).