4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one

C11H14O3 — CID 14905303

IUPAC4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(O)C(=O)C=C1OC(C)(C)C
InChIInChI=1S/C11H14O3/c1-5-6-11(13)8(12)7-9(11)14-10(2,3)4/h7,13H,1-4H3
InChIKeyMVEFUGWSEHIJQF-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.02
Rot. Bonds1

About 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one

4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one (PubChem CID 14905303) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one
PubChem CID14905303
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one
SMILESCC#CC1(O)C(=O)C=C1OC(C)(C)C
InChIInChI=1S/C11H14O3/c1-5-6-11(13)8(12)7-9(11)14-10(2,3)4/h7,13H,1-4H3
InChIKeyMVEFUGWSEHIJQF-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(Hex-1-yn-1-yl)-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14033471
4-(2-Ethoxyethynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574270
4-Ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14813456
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
4-Hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 10749929
(4S)-4-hydroxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 76764183
4-Ethynyl-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 85574250
4-(3-But-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 9992279
4-Hydroxy-4-methyl-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 10352117
4-hydroxy-2,3-dimethoxy-4-(1,2-13C2)prop-1-ynylcyclobut-2-en-1-one
CID 10607531
4-Hydroxy-2,3-dimethoxy-4-(3,3,3-trideuterioprop-1-ynyl)cyclobut-2-en-1-one
CID 10750012
4-hydroxy-2,3-dimethoxy-4-(313C)prop-1-ynylcyclobut-2-en-1-one
CID 10797531

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one?
The IUPAC name of 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one (CID 14905303) is 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one?
The canonical SMILES for 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one is CC#CC1(O)C(=O)C=C1OC(C)(C)C.
What is the InChIKey of 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one?
The InChIKey is MVEFUGWSEHIJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c1-5-6-11(13)8(12)7-9(11)14-10(2,3)4/h7,13H,1-4H3.
What are the key properties of 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one?
4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one has a molecular weight of 194.23 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2-methylpropan-2-yl)oxy]-4-prop-1-ynylcyclobut-2-en-1-one is sourced from PubChem (CID 14905303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).