3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one

C18H28O4 — CID 11266825

IUPAC3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one
SMILESCCCCCCCCCCCC1=C(O)C(O)(C#COC)C1=O
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-15-16(19)18(21,17(15)20)13-14-22-2/h19,21H,3-12H2,1-2H3
InChIKeyMZOPQBWSQPXHMP-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.64
Rot. Bonds10

About 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one

3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one (PubChem CID 11266825) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one
PubChem CID11266825
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one
SMILESCCCCCCCCCCCC1=C(O)C(O)(C#COC)C1=O
InChIInChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-15-16(19)18(21,17(15)20)13-14-22-2/h19,21H,3-12H2,1-2H3
InChIKeyMZOPQBWSQPXHMP-UHFFFAOYSA-N
XLogP3.64
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-Butyl-4-hydroxy-3-methoxy-4-(3-trimethylsilylprop-1-ynyl)cyclobut-2-en-1-one
CID 14689913
Dodecanoylisopropylidene glycerol
CID 129726806
Octadecanoylisopropylidene glycerol
CID 129727523
2-Butyl-4-hex-1-en-2-yl-4-hydroxy-3-[(2-methylpropan-2-yl)oxy]cyclobut-2-en-1-one
CID 14562978
2-Butyl-4-hydroxy-4-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 10987581
1-(2-Methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate
CID 101107042
4-Hydroxy-2,3-dimethoxy-4-(2-methoxycyclohexen-1-yl)cyclobut-2-en-1-one
CID 102153604

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one?
The IUPAC name of 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one (CID 11266825) is 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one.
What is the SMILES notation for 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one?
The canonical SMILES for 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one is CCCCCCCCCCCC1=C(O)C(O)(C#COC)C1=O.
What is the InChIKey of 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one?
The InChIKey is MZOPQBWSQPXHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-3-4-5-6-7-8-9-10-11-12-15-16(19)18(21,17(15)20)13-14-22-2/h19,21H,3-12H2,1-2H3.
What are the key properties of 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one?
3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one has a molecular weight of 308.42 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one is sourced from PubChem (CID 11266825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).