methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate

C29H36O6 — CID 70391331

IUPACmethyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate
SMILESCCC(C)(C)C(=O)OC(c1ccccc1)c1cc(C)cc(C)c1/C=C/C(O)CCC(=O)C(=O)OC
InChIInChI=1S/C29H36O6/c1-7-29(4,5)28(33)35-26(21-11-9-8-10-12-21)24-18-19(2)17-20(3)23(24)15-13-22(30)14-16-25(31)27(32)34-6/h8-13,15,17-18,22,26,30H,7,14,16H2,1-6H3/b15-13+
InChIKeyXCFIWCHUEJFLPJ-FYWRMAATSA-N
MW480.60 g/mol
LogP5.27
Rot. Bonds11

About methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate

methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate (PubChem CID 70391331) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate
PubChem CID70391331
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Namemethyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate
SMILESCCC(C)(C)C(=O)OC(c1ccccc1)c1cc(C)cc(C)c1/C=C/C(O)CCC(=O)C(=O)OC
InChIInChI=1S/C29H36O6/c1-7-29(4,5)28(33)35-26(21-11-9-8-10-12-21)24-18-19(2)17-20(3)23(24)15-13-22(30)14-16-25(31)27(32)34-6/h8-13,15,17-18,22,26,30H,7,14,16H2,1-6H3/b15-13+
InChIKeyXCFIWCHUEJFLPJ-FYWRMAATSA-N
XLogP5.27
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl (3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoate
CID 57101076
(E,3R,5S)-7-[2-[1-(2,2-dimethylbutanoyloxy)decyl]-4,6-dimethylphenyl]-3,5-dihydroxyhept-6-enoic acid
CID 154502988
methyl 2-oxo-5,5-diphenylpentanoate
CID 18371006
methyl 2,2-dimethyl-3-(1-phenylpropylamino)propanoate
CID 79623966
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798
methyl (2S,3S)-2,3-dihydroxy-2-methyl-3-phenylpropanoate
CID 13435156
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
benzhydryl 2,2,2-triphenylacetate
CID 126186590
benzyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate
CID 165018733
benzhydryl (2S)-3-hydroxy-2-methyl-2-nitropropanoate
CID 102453901
benzhydryl (E,2S)-2-hydroxy-4-(4-methylphenyl)-2-phenacylbut-3-enoate
CID 122395661
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate?
The IUPAC name of methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate (CID 70391331) is methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate.
What is the SMILES notation for methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate?
The canonical SMILES for methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate is CCC(C)(C)C(=O)OC(c1ccccc1)c1cc(C)cc(C)c1/C=C/C(O)CCC(=O)C(=O)OC.
What is the InChIKey of methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate?
The InChIKey is XCFIWCHUEJFLPJ-FYWRMAATSA-N. The full InChI is InChI=1S/C29H36O6/c1-7-29(4,5)28(33)35-26(21-11-9-8-10-12-21)24-18-19(2)17-20(3)23(24)15-13-22(30)14-16-25(31)27(32)34-6/h8-13,15,17-18,22,26,30H,7,14,16H2,1-6H3/b15-13+.
What are the key properties of methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate?
methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate has a molecular weight of 480.60 g/mol, XLogP of 5.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[2-[2,2-dimethylbutanoyloxy(phenyl)methyl]-4,6-dimethylphenyl]-5-hydroxy-2-oxohept-6-enoate is sourced from PubChem (CID 70391331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).