3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid

C30H34O5 — CID 89478669

IUPAC3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)C(OC=Cc1ccccc1C=CC(=O)O)=C(c1ccccc1C=CC(=O)O)C(C)(C)C
InChIInChI=1S/C30H34O5/c1-29(2,3)27(24-14-10-9-13-23(24)16-18-26(33)34)28(30(4,5)6)35-20-19-22-12-8-7-11-21(22)15-17-25(31)32/h7-20H,1-6H3,(H,31,32)(H,33,34)
InChIKeyKDYAMXKNNLRSJQ-UHFFFAOYSA-N
MW474.60 g/mol
LogP7.37
Rot. Bonds8

About 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid

3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid (PubChem CID 89478669) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid
PubChem CID89478669
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid
SMILESCC(C)(C)C(OC=Cc1ccccc1C=CC(=O)O)=C(c1ccccc1C=CC(=O)O)C(C)(C)C
InChIInChI=1S/C30H34O5/c1-29(2,3)27(24-14-10-9-13-23(24)16-18-26(33)34)28(30(4,5)6)35-20-19-22-12-8-7-11-21(22)15-17-25(31)32/h7-20H,1-6H3,(H,31,32)(H,33,34)
InChIKeyKDYAMXKNNLRSJQ-UHFFFAOYSA-N
XLogP7.37
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
LogP ≤ 57.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
3-(2-acetylphenyl)prop-2-enoic acid;hydrochloride
CID 174578374
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799
3-[3-(tert-butylcarbamoyl)-2-methylphenyl]prop-2-enoic acid
CID 77073031
3-[2-(2-phenylethenyl)phenyl]prop-2-enoic acid
CID 70472676
[(E)-2-(2-methylphenyl)ethenyl] 2,2-dimethylpropanoate
CID 147800278
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
ethenyl acetate;3-(2-methoxyphenyl)prop-2-enoic acid
CID 174790356

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid (CID 89478669) is 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid is CC(C)(C)C(OC=Cc1ccccc1C=CC(=O)O)=C(c1ccccc1C=CC(=O)O)C(C)(C)C.
What is the InChIKey of 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid?
The InChIKey is KDYAMXKNNLRSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O5/c1-29(2,3)27(24-14-10-9-13-23(24)16-18-26(33)34)28(30(4,5)6)35-20-19-22-12-8-7-11-21(22)15-17-25(31)32/h7-20H,1-6H3,(H,31,32)(H,33,34).
What are the key properties of 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid?
3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid has a molecular weight of 474.60 g/mol, XLogP of 7.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[2-(2-carboxyethenyl)phenyl]-2,2,5,5-tetramethylhex-3-en-3-yl]oxyethenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 89478669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).