1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)

C50H76O7 — CID 159383761

IUPAC1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)
SMILESCCC(=O)CCC(=O)OC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C.Cc1ccc(C(OC(=O)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30O4.C10H18O3.2C6H14/c1-21-15-17-24(18-16-21)28(22-11-7-5-8-12-22,23-13-9-6-10-14-23)32-26(30)20-19-25(29)31-27(2,3)4;1-5-8(11)6-7-9(12)13-10(2,3)4;2*1-5-6(2,3)4/h5-18H,19-20H2,1-4H3;5-7H2,1-4H3;2*5H2,1-4H3
InChIKeyLLFVCVVGBXSEQN-UHFFFAOYSA-N
MW789.15 g/mol
LogP12.92
Rot. Bonds11

About 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)

1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane) (PubChem CID 159383761) has the molecular formula C50H76O7 and a molecular weight of 789.15 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane).

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)
PubChem CID159383761
Molecular FormulaC50H76O7
Molecular Weight789.15 g/mol
Exact Mass788.56
IUPAC Name1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)
SMILESCCC(=O)CCC(=O)OC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C.Cc1ccc(C(OC(=O)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C28H30O4.C10H18O3.2C6H14/c1-21-15-17-24(18-16-21)28(22-11-7-5-8-12-22,23-13-9-6-10-14-23)32-26(30)20-19-25(29)31-27(2,3)4;1-5-8(11)6-7-9(12)13-10(2,3)4;2*1-5-6(2,3)4/h5-18H,19-20H2,1-4H3;5-7H2,1-4H3;2*5H2,1-4H3
InChIKeyLLFVCVVGBXSEQN-UHFFFAOYSA-N
XLogP12.92
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.15
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 4-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;2,2-dimethylbutane;2,2-dimethylhexane;methane
CID 158416157
tert-butyl 4-oxo-5-phenylpentanoate
CID 119056831
5-O-tert-butyl 1-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] (2S)-2-aminopentanedioate
CID 51341083
trityl 3-hydroxypropanoate
CID 139650965
trityl hexadecanoate
CID 142645574
1-O-tert-butyl 5-O-[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] 2-aminopentanedioate;phosphane
CID 162076373
acetic acid;tert-butyl 5-oxoheptanoate
CID 91473656
[(2-chlorophenyl)-(4-methylphenyl)-phenylmethyl] heptanoate
CID 59409015
trityl 3-aminosulfanylpropanoate
CID 174465881
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
bis(tert-butyl 3-(2-hydroxyethoxy)propanoate);tert-butyl 3-(2-trityloxyethoxy)propanoate;bis([diphenyl(2-trityloxyethoxy)methyl]benzene);bis(ethane-1,2-diol);4-methylbenzenesulfonic acid;hydrate
CID 165067187
1-methyl-4-(2-phenylbutan-2-yl)benzene
CID 173298051

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)?
The IUPAC name of 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane) (CID 159383761) is 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane).
What is the SMILES notation for 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)?
The canonical SMILES for 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane) is CCC(=O)CCC(=O)OC(C)(C)C.CCC(C)(C)C.CCC(C)(C)C.Cc1ccc(C(OC(=O)CCC(=O)OC(C)(C)C)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)?
The InChIKey is LLFVCVVGBXSEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O4.C10H18O3.2C6H14/c1-21-15-17-24(18-16-21)28(22-11-7-5-8-12-22,23-13-9-6-10-14-23)32-26(30)20-19-25(29)31-27(2,3)4;1-5-8(11)6-7-9(12)13-10(2,3)4;2*1-5-6(2,3)4/h5-18H,19-20H2,1-4H3;5-7H2,1-4H3;2*5H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane)?
1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane) has a molecular weight of 789.15 g/mol, XLogP of 12.92, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[(4-methylphenyl)-diphenylmethyl] butanedioate;tert-butyl 4-oxohexanoate;bis(2,2-dimethylbutane) is sourced from PubChem (CID 159383761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).