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

C14H18O3 — CID 14593191

IUPAC2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C#CCCCC)=C1OC
InChIInChI=1S/C14H18O3/c1-4-6-7-8-9-11-12(15)14(16,10-5-2)13(11)17-3/h5,16H,2,4,6-7,10H2,1,3H3
InChIKeyVUPPTFNXACUAPC-UHFFFAOYSA-N
MW234.29 g/mol
LogP1.97
Rot. Bonds5

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

2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (PubChem CID 14593191) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.

Molecular Properties

Compound Name2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
PubChem CID14593191
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
SMILESC=CCC1(O)C(=O)C(C#CCCCC)=C1OC
InChIInChI=1S/C14H18O3/c1-4-6-7-8-9-11-12(15)14(16,10-5-2)13(11)17-3/h5,16H,2,4,6-7,10H2,1,3H3
InChIKeyVUPPTFNXACUAPC-UHFFFAOYSA-N
XLogP1.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-(Hex-1-yn-1-yl)-4-hydroxy-3-methoxy-2-methylcyclobut-2-en-1-one
CID 14033471
2-Ethenyl-4-hex-1-ynyl-4-hydroxy-3-methoxycyclobut-2-en-1-one
CID 14415860
2-Hex-1-ynyl-3,4-dimethoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593196
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-3-propan-2-yloxy-4-prop-2-enyl-2-(trifluoromethyl)cyclobut-2-en-1-one
CID 132507513
2-Ethenyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 10607455
2-Butyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one
CID 14593189
4-Hydroxy-3-methoxy-4-prop-2-enyl-2-(2-trimethylsilylethynyl)cyclobut-2-en-1-one
CID 15701463
4-hydroxy-3-methoxy-2-propan-2-yl-4-[(E)-prop-1-enyl]cyclobut-2-en-1-one
CID 10488115
4-Hydroxy-3-methoxy-2-(2-methylprop-1-enyl)-4-prop-2-enylcyclobut-2-en-1-one
CID 10488577
4-Hydroxy-3-methoxy-2-propan-2-yl-4-prop-1-en-2-ylcyclobut-2-en-1-one
CID 10512083

Frequently Asked Questions

What is the IUPAC name of 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The IUPAC name of 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one (CID 14593191) is 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one.
What is the SMILES notation for 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The canonical SMILES for 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is C=CCC1(O)C(=O)C(C#CCCCC)=C1OC.
What is the InChIKey of 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
The InChIKey is VUPPTFNXACUAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-4-6-7-8-9-11-12(15)14(16,10-5-2)13(11)17-3/h5,16H,2,4,6-7,10H2,1,3H3.
What are the key properties of 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one?
2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one has a molecular weight of 234.29 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hex-1-ynyl-4-hydroxy-3-methoxy-4-prop-2-enylcyclobut-2-en-1-one is sourced from PubChem (CID 14593191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).