6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol

C23H36O2 — CID 67851823

IUPAC6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1(C)C=C(CC2=CC(C)(C(C)(C)C)C(O)C=C2)C=CC1O
InChIInChI=1S/C23H36O2/c1-20(2,3)22(7)14-16(9-11-18(22)24)13-17-10-12-19(25)23(8,15-17)21(4,5)6/h9-12,14-15,18-19,24-25H,13H2,1-8H3
InChIKeyVLFKFKCVNFFQMI-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.20
Rot. Bonds2

About 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol

6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol (PubChem CID 67851823) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol
PubChem CID67851823
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1(C)C=C(CC2=CC(C)(C(C)(C)C)C(O)C=C2)C=CC1O
InChIInChI=1S/C23H36O2/c1-20(2,3)22(7)14-16(9-11-18(22)24)13-17-10-12-19(25)23(8,15-17)21(4,5)6/h9-12,14-15,18-19,24-25H,13H2,1-8H3
InChIKeyVLFKFKCVNFFQMI-UHFFFAOYSA-N
XLogP5.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol (CID 67851823) is 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol is CC(C)(C)C1(C)C=C(CC2=CC(C)(C(C)(C)C)C(O)C=C2)C=CC1O.
What is the InChIKey of 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol?
The InChIKey is VLFKFKCVNFFQMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-20(2,3)22(7)14-16(9-11-18(22)24)13-17-10-12-19(25)23(8,15-17)21(4,5)6/h9-12,14-15,18-19,24-25H,13H2,1-8H3.
What are the key properties of 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol?
6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol has a molecular weight of 344.54 g/mol, XLogP of 5.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[(3-tert-butyl-4-hydroxy-3-methylcyclohexa-1,5-dien-1-yl)methyl]-6-methylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67851823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).