2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one

C14H18O2 — CID 10751315

IUPAC2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C#CCCCC)=C1C
InChIInChI=1S/C14H18O2/c1-4-6-7-8-9-12-11(3)14(16,10-5-2)13(12)15/h5,16H,2,4,6-7,10H2,1,3H3
InChIKeyDMGWFIIVRUSJMO-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.39
Rot. Bonds4

About 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one

2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 10751315) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID10751315
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C#CCCCC)=C1C
InChIInChI=1S/C14H18O2/c1-4-6-7-8-9-12-11(3)14(16,10-5-2)13(12)15/h5,16H,2,4,6-7,10H2,1,3H3
InChIKeyDMGWFIIVRUSJMO-UHFFFAOYSA-N
XLogP2.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.39
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-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
4-Hex-1-ynyl-4-hydroxy-2,3-dimethylcyclobut-2-en-1-one
CID 14813455
5-Hydroxy-5-oct-2-en-2-ylcyclopent-2-en-1-one
CID 70452467
5-Hydroxy-3,8-dimethyl-5-propyldec-2-en-6-yn-4-one
CID 123754967
3-But-3-enyl-2-hex-1-ynyl-4-hydroxy-4-methylcyclobut-2-en-1-one
CID 10657225
3-But-3-enyl-4-hydroxy-2-(3-methoxyprop-1-ynyl)-4-methylcyclobut-2-en-1-one
CID 10704158
3-But-3-enyl-4-hydroxy-4-methyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 10753101
2-Ethenyl-4-hydroxy-3-methyl-4-(2-methylprop-2-enyl)cyclobut-2-en-1-one
CID 10773669
2-Hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593191
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 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one (CID 10751315) is 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(C#CCCCC)=C1C.
What is the InChIKey of 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is DMGWFIIVRUSJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-6-7-8-9-12-11(3)14(16,10-5-2)13(12)15/h5,16H,2,4,6-7,10H2,1,3H3.
What are the key properties of 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one?
2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 218.30 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-4-hydroxy-3-methyl-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 10751315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).