2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol

C29H48O2 — CID 68567499

IUPAC2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC=CC(CC2(C(C)(C)C)C=CC=C(C(C)(C)C)C2O)(C(C)(C)C)C1O
InChIInChI=1S/C29H48O2/c1-24(2,3)20-15-13-17-28(22(20)30,26(7,8)9)19-29(27(10,11)12)18-14-16-21(23(29)31)25(4,5)6/h13-18,22-23,30-31H,19H2,1-12H3
InChIKeyOPHNDRMUVIZQBC-UHFFFAOYSA-N
MW428.70 g/mol
LogP7.25
Rot. Bonds2

About 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol

2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol (PubChem CID 68567499) has the molecular formula C29H48O2 and a molecular weight of 428.70 g/mol. Its IUPAC name is 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol
PubChem CID68567499
Molecular FormulaC29H48O2
Molecular Weight428.70 g/mol
Exact Mass428.37
IUPAC Name2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C)C1=CC=CC(CC2(C(C)(C)C)C=CC=C(C(C)(C)C)C2O)(C(C)(C)C)C1O
InChIInChI=1S/C29H48O2/c1-24(2,3)20-15-13-17-28(22(20)30,26(7,8)9)19-29(27(10,11)12)18-14-16-21(23(29)31)25(4,5)6/h13-18,22-23,30-31H,19H2,1-12H3
InChIKeyOPHNDRMUVIZQBC-UHFFFAOYSA-N
XLogP7.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.70
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol (CID 68567499) is 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol is CC(C)(C)C1=CC=CC(CC2(C(C)(C)C)C=CC=C(C(C)(C)C)C2O)(C(C)(C)C)C1O.
What is the InChIKey of 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is OPHNDRMUVIZQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O2/c1-24(2,3)20-15-13-17-28(22(20)30,26(7,8)9)19-29(27(10,11)12)18-14-16-21(23(29)31)25(4,5)6/h13-18,22-23,30-31H,19H2,1-12H3.
What are the key properties of 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol?
2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 428.70 g/mol, XLogP of 7.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-6-[(1,5-ditert-butyl-6-hydroxycyclohexa-2,4-dien-1-yl)methyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 68567499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).