3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one

C14H22O2 — CID 610030

IUPAC3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(=O)CC(C(C)(C)C)=C1O
InChIInChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7,16H,8H2,1-6H3
InChIKeyVMIBWUBKVGANRX-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.79
Rot. Bonds

About 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one

3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one (PubChem CID 610030) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one
PubChem CID610030
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one
SMILESCC(C)(C)C1=CC(=O)CC(C(C)(C)C)=C1O
InChIInChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7,16H,8H2,1-6H3
InChIKeyVMIBWUBKVGANRX-UHFFFAOYSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one (CID 610030) is 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one is CC(C)(C)C1=CC(=O)CC(C(C)(C)C)=C1O.
What is the InChIKey of 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one?
The InChIKey is VMIBWUBKVGANRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7,16H,8H2,1-6H3.
What are the key properties of 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one?
3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one has a molecular weight of 222.33 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-4-hydroxycyclohexa-2,4-dien-1-one is sourced from PubChem (CID 610030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).