2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol

C26H36O4 — CID 123658516

IUPAC2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol
SMILESCOc1cc(C(C)C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1O
InChIInChI=1S/C26H36O4/c1-16(18-14-21(29-8)24(28)22(15-18)30-9)10-11-17-12-19(25(2,3)4)23(27)20(13-17)26(5,6)7/h10-16,27-28H,1-9H3
InChIKeyOHAXMQKNPXEGJC-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.53
Rot. Bonds5

About 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol

2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol (PubChem CID 123658516) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol
PubChem CID123658516
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol
SMILESCOc1cc(C(C)C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1O
InChIInChI=1S/C26H36O4/c1-16(18-14-21(29-8)24(28)22(15-18)30-9)10-11-17-12-19(25(2,3)4)23(27)20(13-17)26(5,6)7/h10-16,27-28H,1-9H3
InChIKeyOHAXMQKNPXEGJC-UHFFFAOYSA-N
XLogP6.53
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 57041223
(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-ene-1,1-diol
CID 155216963
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
2-tert-butyl-6-methoxybenzene-1,4-diol
CID 121217885
2,6-dimethoxy-4-[(1R)-1-methoxyethyl]phenol
CID 155387777
4-(1-bromoethyl)-2,6-dimethoxyphenol
CID 134832276
2,6-ditert-butyl-4-methoxyphenol
CID 10269
2-tert-butyl-4-[(E)-2-(3-tert-butyl-4-hydroxy-5-methylphenyl)ethenyl]-6-methylphenol
CID 22321426
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoic acid
CID 689095
2-tert-butyl-4-(3-tert-butyl-4-hydroxy-5-methoxyphenyl)sulfanyl-6-methoxyphenol
CID 19389438
4-[(E)-3-aminobut-1-enyl]-2-bromo-6-methoxyphenol
CID 103091487
2-tert-butyl-6-(4-hydroxy-3,5-dimethoxyphenyl)-4-methylphenol
CID 132548292

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol (CID 123658516) is 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol is COc1cc(C(C)C=Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(OC)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol?
The InChIKey is OHAXMQKNPXEGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O4/c1-16(18-14-21(29-8)24(28)22(15-18)30-9)10-11-17-12-19(25(2,3)4)23(27)20(13-17)26(5,6)7/h10-16,27-28H,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol?
2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol has a molecular weight of 412.57 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(4-hydroxy-3,5-dimethoxyphenyl)but-1-enyl]phenol is sourced from PubChem (CID 123658516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).