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

C10H12O3 — CID 14813450

IUPAC4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESC#CC1(O)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C10H12O3/c1-5-10(12)8(11)7(4)9(10)13-6(2)3/h1,6,12H,2-4H3
InChIKeyGSKOCELHLRUIIZ-UHFFFAOYSA-N
MW180.20 g/mol
LogP0.63
Rot. Bonds2

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

4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one (PubChem CID 14813450) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
PubChem CID14813450
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
SMILESC#CC1(O)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C10H12O3/c1-5-10(12)8(11)7(4)9(10)13-6(2)3/h1,6,12H,2-4H3
InChIKeyGSKOCELHLRUIIZ-UHFFFAOYSA-N
XLogP0.63
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 50.63
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-Hydroxy-2-methyl-3-[(2-methylpropan-2-yl)oxy]-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 14562980
4-Hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10820813
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
2-Ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
CID 14415860
4-Ethynyl-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14813456
4-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
4-Ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one
CID 134874025
4-(3-But-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 9992279
4-Hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-ynylcyclobut-2-en-1-one
CID 10821629

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The IUPAC name of 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one (CID 14813450) is 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The canonical SMILES for 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one is C#CC1(O)C(=O)C(C)=C1OC(C)C.
What is the InChIKey of 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
The InChIKey is GSKOCELHLRUIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-5-10(12)8(11)7(4)9(10)13-6(2)3/h1,6,12H,2-4H3.
What are the key properties of 4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one?
4-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one has a molecular weight of 180.20 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-ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one is sourced from PubChem (CID 14813450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).