3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one

C13H16O3 — CID 10704158

IUPAC3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one
SMILESC=CCCC1=C(C#CCOC)C(=O)C1(C)O
InChIInChI=1S/C13H16O3/c1-4-5-8-11-10(7-6-9-16-3)12(14)13(11,2)15/h4,15H,1,5,8-9H2,2-3H3
InChIKeyUMGMZSZSDHYDMD-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.23
Rot. Bonds4

About 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one

3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one (PubChem CID 10704158) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one
PubChem CID10704158
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one
SMILESC=CCCC1=C(C#CCOC)C(=O)C1(C)O
InChIInChI=1S/C13H16O3/c1-4-5-8-11-10(7-6-9-16-3)12(14)13(11,2)15/h4,15H,1,5,8-9H2,2-3H3
InChIKeyUMGMZSZSDHYDMD-UHFFFAOYSA-N
XLogP1.23
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-Hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 10911886
6-hydroxy-3-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
CID 21578386
6-Hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-4,4,6-trimethylcyclohex-2-en-1-one
CID 19958050
6-Hydroxy-3-(5-hydroxy-3-methylpent-3-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 57187896
(6S)-6-hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-2,4,4-trimethylcyclohex-2-en-1-one
CID 58913834
3-But-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 10487558
3-But-3-enyl-2-(3-methoxyprop-1-ynyl)-4-methyl-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10613623
3-But-3-enyl-4-hydroxy-4-methyl-2-(2-methylprop-1-enyl)cyclobut-2-en-1-one
CID 10632112
3-But-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 10657225
2-Hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one
CID 10751315
3-But-3-enyl-4-hydroxy-4-methyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 10753101

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one?
The IUPAC name of 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one (CID 10704158) is 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one is C=CCCC1=C(C#CCOC)C(=O)C1(C)O.
What is the InChIKey of 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one?
The InChIKey is UMGMZSZSDHYDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-5-8-11-10(7-6-9-16-3)12(14)13(11,2)15/h4,15H,1,5,8-9H2,2-3H3.
What are the key properties of 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one?
3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10704158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).