2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one

C12H20O3 — CID 11806011

IUPAC2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(C(C)(C)C)C(=O)C1(C)O
InChIInChI=1S/C12H20O3/c1-7(2)15-10-8(11(3,4)5)9(13)12(10,6)14/h7,14H,1-6H3
InChIKeyKSTWEFTTZBKGSB-UHFFFAOYSA-N
MW212.29 g/mol
LogP2.05
Rot. Bonds2

About 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one

2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 11806011) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID11806011
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC(C)OC1=C(C(C)(C)C)C(=O)C1(C)O
InChIInChI=1S/C12H20O3/c1-7(2)15-10-8(11(3,4)5)9(13)12(10,6)14/h7,14H,1-6H3
InChIKeyKSTWEFTTZBKGSB-UHFFFAOYSA-N
XLogP2.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Tert-butyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140279
4-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457
4-Hydroxy-4-(2-methylpropyl)-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10355059
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10488115
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(Z)-prop-1-enyl]cyclobut-2-en-1-one
CID 10535878
4-Hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
CID 10821629
2-Butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10987581
2-Tert-butyl-4-methoxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 11138844
2-Tert-butyl-4-hydroxy-3-propan-2-yloxycyclobut-2-en-1-one
CID 14964177
4-Hydroxy-2-methyl-3-propan-2-yloxy-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 101072503
4-Hydroxy-2-methyl-4-pent-1-ynyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 101660942

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 11806011) is 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is CC(C)OC1=C(C(C)(C)C)C(=O)C1(C)O.
What is the InChIKey of 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is KSTWEFTTZBKGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-7(2)15-10-8(11(3,4)5)9(13)12(10,6)14/h7,14H,1-6H3.
What are the key properties of 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 11806011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).