tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate

C26H30O4 — CID 101225778

IUPACtert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
SMILESC[C@H](/C=C/c1ccc(C(=O)c2ccccc2)cc1)[C@@H](O)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C26H30O4/c1-19(23(27)11-8-12-24(28)30-26(2,3)4)13-14-20-15-17-22(18-16-20)25(29)21-9-6-5-7-10-21/h5-10,12-19,23,27H,11H2,1-4H3/b12-8+,14-13+/t19-,23+/m1/s1
InChIKeyMEYDWRUOWRJWSM-AKNVRPIMSA-N
MW406.52 g/mol
LogP5.22
Rot. Bonds8

About tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate

tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate (PubChem CID 101225778) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
PubChem CID101225778
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Nametert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
SMILESC[C@H](/C=C/c1ccc(C(=O)c2ccccc2)cc1)[C@@H](O)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C26H30O4/c1-19(23(27)11-8-12-24(28)30-26(2,3)4)13-14-20-15-17-22(18-16-20)25(29)21-9-6-5-7-10-21/h5-10,12-19,23,27H,11H2,1-4H3/b12-8+,14-13+/t19-,23+/m1/s1
InChIKeyMEYDWRUOWRJWSM-AKNVRPIMSA-N
XLogP5.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate with MolForge

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Related Compounds

tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 129104586
(2,5-dihydroxypyrrol-1-yl) (5S,6R)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
CID 54309711
(2,5-dioxopyrrolidin-1-yl) (2E,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoate
CID 20612152
tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
CID 10704444
tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl] benzoate
CID 15402794
tert-butyl (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
ethyl 3-(4-benzoylphenyl)prop-2-enoate
CID 73018400
[(E)-5-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-enyl] benzoate
CID 164819883
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
The IUPAC name of tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate (CID 101225778) is tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate is C[C@H](/C=C/c1ccc(C(=O)c2ccccc2)cc1)[C@@H](O)C/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
The InChIKey is MEYDWRUOWRJWSM-AKNVRPIMSA-N. The full InChI is InChI=1S/C26H30O4/c1-19(23(27)11-8-12-24(28)30-26(2,3)4)13-14-20-15-17-22(18-16-20)25(29)21-9-6-5-7-10-21/h5-10,12-19,23,27H,11H2,1-4H3/b12-8+,14-13+/t19-,23+/m1/s1.
What are the key properties of tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate has a molecular weight of 406.52 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate is sourced from PubChem (CID 101225778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).