(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid

C35H44O4 — CID 19759955

IUPAC(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1Cc1cc(C)cc(C(C)(C)C)c1O)C(=O)O
InChIInChI=1S/C35H44O4/c1-20-11-24(18-26-13-21(2)15-29(31(26)36)34(5,6)7)28(17-23(4)33(38)39)25(12-20)19-27-14-22(3)16-30(32(27)37)35(8,9)10/h11-17,36-37H,18-19H2,1-10H3,(H,38,39)/b23-17+
InChIKeyMOHBGYDMGRRSAW-HAVVHWLPSA-N
MW528.73 g/mol
LogP8.29
Rot. Bonds6

About (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid (PubChem CID 19759955) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
PubChem CID19759955
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid
SMILESC/C(=C\c1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1Cc1cc(C)cc(C(C)(C)C)c1O)C(=O)O
InChIInChI=1S/C35H44O4/c1-20-11-24(18-26-13-21(2)15-29(31(26)36)34(5,6)7)28(17-23(4)33(38)39)25(12-20)19-27-14-22(3)16-30(32(27)37)35(8,9)10/h11-17,36-37H,18-19H2,1-10H3,(H,38,39)/b23-17+
InChIKeyMOHBGYDMGRRSAW-HAVVHWLPSA-N
XLogP8.29
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 58.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid (CID 19759955) is (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid is C/C(=C\c1c(Cc2cc(C)cc(C(C)(C)C)c2O)cc(C)cc1Cc1cc(C)cc(C(C)(C)C)c1O)C(=O)O.
What is the InChIKey of (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?
The InChIKey is MOHBGYDMGRRSAW-HAVVHWLPSA-N. The full InChI is InChI=1S/C35H44O4/c1-20-11-24(18-26-13-21(2)15-29(31(26)36)34(5,6)7)28(17-23(4)33(38)39)25(12-20)19-27-14-22(3)16-30(32(27)37)35(8,9)10/h11-17,36-37H,18-19H2,1-10H3,(H,38,39)/b23-17+.
What are the key properties of (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid has a molecular weight of 528.73 g/mol, XLogP of 8.29, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-bis[(3-tert-butyl-2-hydroxy-5-methylphenyl)methyl]-4-methylphenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 19759955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).