3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid

C28H38O3 — CID 90879481

IUPAC3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)c1cc(C)cc(Cc2cc(C)cc(C(C)(C)CC)c2C=CC(=O)O)c1O
InChIInChI=1S/C28H38O3/c1-9-27(5,6)23-15-18(3)13-20(22(23)11-12-25(29)30)17-21-14-19(4)16-24(26(21)31)28(7,8)10-2/h11-16,31H,9-10,17H2,1-8H3,(H,29,30)
InChIKeyXWJAXYBWRIPEMS-UHFFFAOYSA-N
MW422.61 g/mol
LogP7.07
Rot. Bonds8

About 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid

3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid (PubChem CID 90879481) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid
PubChem CID90879481
Molecular FormulaC28H38O3
Molecular Weight422.61 g/mol
Exact Mass422.28
IUPAC Name3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid
SMILESCCC(C)(C)c1cc(C)cc(Cc2cc(C)cc(C(C)(C)CC)c2C=CC(=O)O)c1O
InChIInChI=1S/C28H38O3/c1-9-27(5,6)23-15-18(3)13-20(22(23)11-12-25(29)30)17-21-14-19(4)16-24(26(21)31)28(7,8)10-2/h11-16,31H,9-10,17H2,1-8H3,(H,29,30)
InChIKeyXWJAXYBWRIPEMS-UHFFFAOYSA-N
XLogP7.07
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.61
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2'-Methylenebis(4-ethyl-6-tert-butylphenol)
CID 6928
2,2'-Methylenebis(4-methyl-6-tert-butylphenol)
CID 8398
Bisphenol C
CID 6620
4,4'-Butylidenebis(3-methyl-6-tert-butylphenol)
CID 6815
4,4'-Methylenebis(2,6-di-tert-butylphenol)
CID 8372
4,4'-Isopropylidenedi-2,6-xylol
CID 79717
1,3,5-Trimethyl-2,4,6-tris(3,5-di-tert-butyl-4-hydroxybenzyl)benzene
CID 74370
4,4',4''-(1-Methylpropanyl-3-ylidene)tris(6-tert-butyl-m-cresol)
CID 92905
4,4'-Bis(2,6-di-tert-butylphenol)
CID 67185
2,2'-Ethylidenebis(4,6-di-tert-butylphenol)
CID 118899
Phenol, 4,4'-cyclohexylidenebis[2-methyl-
CID 75386
(E)-3-[4-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 9799518

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid (CID 90879481) is 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid is CCC(C)(C)c1cc(C)cc(Cc2cc(C)cc(C(C)(C)CC)c2C=CC(=O)O)c1O.
What is the InChIKey of 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid?
The InChIKey is XWJAXYBWRIPEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-9-27(5,6)23-15-18(3)13-20(22(23)11-12-25(29)30)17-21-14-19(4)16-24(26(21)31)28(7,8)10-2/h11-16,31H,9-10,17H2,1-8H3,(H,29,30).
What are the key properties of 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid?
3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid has a molecular weight of 422.61 g/mol, XLogP of 7.07, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-hydroxy-5-methyl-3-(2-methylbutan-2-yl)phenyl]methyl]-4-methyl-6-(2-methylbutan-2-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 90879481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).