3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one

C15H20O2 — CID 10657225

IUPAC3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one
SMILESC=CCCC1=C(C#CCCCC)C(=O)C1(C)O
InChIInChI=1S/C15H20O2/c1-4-6-8-9-10-12-13(11-7-5-2)15(3,17)14(12)16/h5,17H,2,4,6-8,11H2,1,3H3
InChIKeyBPCGYFHHKOCPHX-UHFFFAOYSA-N
MW232.32 g/mol
LogP2.78
Rot. Bonds5

About 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one

3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one (PubChem CID 10657225) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one
PubChem CID10657225
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one
SMILESC=CCCC1=C(C#CCCCC)C(=O)C1(C)O
InChIInChI=1S/C15H20O2/c1-4-6-8-9-10-12-13(11-7-5-2)15(3,17)14(12)16/h5,17H,2,4,6-8,11H2,1,3H3
InChIKeyBPCGYFHHKOCPHX-UHFFFAOYSA-N
XLogP2.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexen-1-one, 6-hydroxy-3-methyl-6-(1-methylethenyl)-, (6S)-
CID 10820955
4-Hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
CID 14813455
(E)-1-(1-hydroxycyclohex-2-en-1-yl)hept-2-en-1-one
CID 139248698
3-Butyl-5-ethenyl-5-hydroxycyclopent-2-en-1-one
CID 14643738
6-Hydroxy-3-(3-hydroxy-3-methylpent-4-en-1-ynyl)-4,4,6-trimethylcyclohex-2-en-1-one
CID 19958050
2,6,6-Trimethyl-1-hydroxy-1-crotonoyl-2-cyclohexene
CID 23337994
1-(1-Hydroxy-2,6,6-trimethylcyclohex-2-en-1-yl)but-2-en-1-one
CID 54240323
3-But-3-enyl-2-ethenyl-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 10487558
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-methyl-4-trimethylsilyloxycyclobut-2-en-1-one
CID 10662327
3-But-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one
CID 10704158
2-Hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one
CID 10751315

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
The IUPAC name of 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one (CID 10657225) is 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one.
What is the SMILES notation for 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
The canonical SMILES for 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one is C=CCCC1=C(C#CCCCC)C(=O)C1(C)O.
What is the InChIKey of 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
The InChIKey is BPCGYFHHKOCPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-4-6-8-9-10-12-13(11-7-5-2)15(3,17)14(12)16/h5,17H,2,4,6-8,11H2,1,3H3.
What are the key properties of 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one?
3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one has a molecular weight of 232.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one is sourced from PubChem (CID 10657225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).