2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one

C18H30O2 — CID 10880438

IUPAC2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H30O2/c1-15(2,3)12-10-18(20,17(7,8)9)11-13(14(12)19)16(4,5)6/h10-11,20H,1-9H3
InChIKeyWMRAVYBVFIBGHB-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.29
Rot. Bonds

About 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one

2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one (PubChem CID 10880438) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one
PubChem CID10880438
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one
SMILESCC(C)(C)C1=CC(O)(C(C)(C)C)C=C(C(C)(C)C)C1=O
InChIInChI=1S/C18H30O2/c1-15(2,3)12-10-18(20,17(7,8)9)11-13(14(12)19)16(4,5)6/h10-11,20H,1-9H3
InChIKeyWMRAVYBVFIBGHB-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
The IUPAC name of 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one (CID 10880438) is 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
The canonical SMILES for 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one is CC(C)(C)C1=CC(O)(C(C)(C)C)C=C(C(C)(C)C)C1=O.
What is the InChIKey of 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
The InChIKey is WMRAVYBVFIBGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-15(2,3)12-10-18(20,17(7,8)9)11-13(14(12)19)16(4,5)6/h10-11,20H,1-9H3.
What are the key properties of 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one?
2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one has a molecular weight of 278.44 g/mol, XLogP of 4.29, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tritert-butyl-4-hydroxycyclohexa-2,5-dien-1-one is sourced from PubChem (CID 10880438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).