6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol

C31H52O2 — CID 67894095

IUPAC6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C1=CC(C(C)(C)C)(C(C)(C)C)C(O)C=C1)C1=CC(C(C)(C)C)(C(C)(C)C)C(O)C=C1
InChIInChI=1S/C31H52O2/c1-25(2,3)30(26(4,5)6)19-21(15-17-23(30)32)29(13,14)22-16-18-24(33)31(20-22,27(7,8)9)28(10,11)12/h15-20,23-24,32-33H,1-14H3
InChIKeyQNVKSRKTSOLGAH-UHFFFAOYSA-N
MW456.76 g/mol
LogP7.88
Rot. Bonds2

About 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol

6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol (PubChem CID 67894095) has the molecular formula C31H52O2 and a molecular weight of 456.76 g/mol. Its IUPAC name is 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
PubChem CID67894095
Molecular FormulaC31H52O2
Molecular Weight456.76 g/mol
Exact Mass456.40
IUPAC Name6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol
SMILESCC(C)(C1=CC(C(C)(C)C)(C(C)(C)C)C(O)C=C1)C1=CC(C(C)(C)C)(C(C)(C)C)C(O)C=C1
InChIInChI=1S/C31H52O2/c1-25(2,3)30(26(4,5)6)19-21(15-17-23(30)32)29(13,14)22-16-18-24(33)31(20-22,27(7,8)9)28(10,11)12/h15-20,23-24,32-33H,1-14H3
InChIKeyQNVKSRKTSOLGAH-UHFFFAOYSA-N
XLogP7.88
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol (CID 67894095) is 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol is CC(C)(C1=CC(C(C)(C)C)(C(C)(C)C)C(O)C=C1)C1=CC(C(C)(C)C)(C(C)(C)C)C(O)C=C1.
What is the InChIKey of 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol?
The InChIKey is QNVKSRKTSOLGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52O2/c1-25(2,3)30(26(4,5)6)19-21(15-17-23(30)32)29(13,14)22-16-18-24(33)31(20-22,27(7,8)9)28(10,11)12/h15-20,23-24,32-33H,1-14H3.
What are the key properties of 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol?
6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol has a molecular weight of 456.76 g/mol, XLogP of 7.88, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-ditert-butyl-4-[2-(3,3-ditert-butyl-4-hydroxycyclohexa-1,5-dien-1-yl)propan-2-yl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 67894095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).