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

C20H26O4 — CID 129104586

IUPACtert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
SMILESCC(/C=C/c1ccc(C=O)cc1)C(O)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C20H26O4/c1-15(8-9-16-10-12-17(14-21)13-11-16)18(22)6-5-7-19(23)24-20(2,3)4/h5,7-15,18,22H,6H2,1-4H3/b7-5+,9-8+
InChIKeyOWWKPHCIJVIXDU-ZIRGRKGMSA-N
MW330.42 g/mol
LogP3.80
Rot. Bonds7

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

tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate (PubChem CID 129104586) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate.

Molecular Properties

Compound Nametert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
PubChem CID129104586
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Nametert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
SMILESCC(/C=C/c1ccc(C=O)cc1)C(O)C/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C20H26O4/c1-15(8-9-16-10-12-17(14-21)13-11-16)18(22)6-5-7-19(23)24-20(2,3)4/h5,7-15,18,22H,6H2,1-4H3/b7-5+,9-8+
InChIKeyOWWKPHCIJVIXDU-ZIRGRKGMSA-N
XLogP3.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2E,5S,6R,7E)-8-(4-benzoylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate
CID 101225778
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (2E,5S,6R)-5-hydroxy-6-methylocta-2,7-dienoate
CID 10704444
(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 (E)-5-methylhex-2-enoate
CID 11446750
tert-butyl (E,4R,5S)-5-hydroxy-4-methyl-7-phenylhept-2-enoate
CID 102465462
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl prop-2-enoate;terephthalaldehyde
CID 174337591
tert-butyl 3-(5-formyl-2-pyridinyl)prop-2-enoate
CID 75077156
[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 172710596

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
The IUPAC name of tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate (CID 129104586) is tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate.
What is the SMILES notation for tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
The canonical SMILES for tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate is CC(/C=C/c1ccc(C=O)cc1)C(O)C/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
The InChIKey is OWWKPHCIJVIXDU-ZIRGRKGMSA-N. The full InChI is InChI=1S/C20H26O4/c1-15(8-9-16-10-12-17(14-21)13-11-16)18(22)6-5-7-19(23)24-20(2,3)4/h5,7-15,18,22H,6H2,1-4H3/b7-5+,9-8+.
What are the key properties of tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate?
tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate has a molecular weight of 330.42 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2E,7E)-8-(4-formylphenyl)-5-hydroxy-6-methylocta-2,7-dienoate is sourced from PubChem (CID 129104586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).