4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one

C12H16O2 — CID 14813455

IUPAC4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(C)=C1C
InChIInChI=1S/C12H16O2/c1-4-5-6-7-8-12(14)10(3)9(2)11(12)13/h14H,4-6H2,1-3H3
InChIKeyGSCUZFQNAVOLOF-UHFFFAOYSA-N
MW192.26 g/mol
LogP1.83
Rot. Bonds2

About 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one

4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one (PubChem CID 14813455) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
PubChem CID14813455
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
SMILESCCCCC#CC1(O)C(=O)C(C)=C1C
InChIInChI=1S/C12H16O2/c1-4-5-6-7-8-12(14)10(3)9(2)11(12)13/h14H,4-6H2,1-3H3
InChIKeyGSCUZFQNAVOLOF-UHFFFAOYSA-N
XLogP1.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclobuten-1-one, 4-ethynyl-4-hydroxy-2,3-dimethyl-(9CI)
CID 14813452
4-Hydroxy-2,3-dimethyl-4-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 14813453
2-Cyclobuten-1-one, 4-hydroxy-2,3-dimethyl-4-(1-propynyl)-(9CI)
CID 14813454
2,3-Dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one
CID 134874024
4-Hydroxy-2,3,4-trimethylcyclobut-2-en-1-one
CID 10261091
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
3,4-Diethyl-3-hydroxy-5-methylhex-4-en-2-one
CID 88788302
4-(2-Cyclopenta-2,4-dien-1-ylethynyl)-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
CID 101411967

Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
The IUPAC name of 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one (CID 14813455) is 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one.
What is the SMILES notation for 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
The canonical SMILES for 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one is CCCCC#CC1(O)C(=O)C(C)=C1C.
What is the InChIKey of 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
The InChIKey is GSCUZFQNAVOLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-4-5-6-7-8-12(14)10(3)9(2)11(12)13/h14H,4-6H2,1-3H3.
What are the key properties of 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one?
4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one has a molecular weight of 192.26 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one is sourced from PubChem (CID 14813455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).