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

C8H12O3 — CID 10820813

IUPAC4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC1=C(OC(C)C)C(O)C1=O
InChIInChI=1S/C8H12O3/c1-4(2)11-8-5(3)6(9)7(8)10/h4,7,10H,1-3H3
InChIKeyALOXSLAGKFDVPL-UHFFFAOYSA-N
MW156.18 g/mol
LogP0.63
Rot. Bonds2

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

4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 10820813) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID10820813
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESCC1=C(OC(C)C)C(O)C1=O
InChIInChI=1S/C8H12O3/c1-4(2)11-8-5(3)6(9)7(8)10/h4,7,10H,1-3H3
InChIKeyALOXSLAGKFDVPL-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 10820813) is 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one is CC1=C(OC(C)C)C(O)C1=O.
What is the InChIKey of 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is ALOXSLAGKFDVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-4(2)11-8-5(3)6(9)7(8)10/h4,7,10H,1-3H3.
What are the key properties of 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 156.18 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 10820813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).