1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate

C18H26O4-2 — CID 101107042

IUPAC1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate
SMILESCCCCCCCCCCCC1=C([O-])C([O-])(C#COC)C1=O
InChIInChI=1S/C18H27O4/c1-3-4-5-6-7-8-9-10-11-12-15-16(19)18(21,17(15)20)13-14-22-2/h19H,3-12H2,1-2H3/q-1/p-1
InChIKeySHCLUBWOXJNWOF-UHFFFAOYSA-M
MW306.40 g/mol
LogP1.81
Rot. Bonds10

About 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate

1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate (PubChem CID 101107042) has the molecular formula C18H26O4-2 and a molecular weight of 306.40 g/mol. Its IUPAC name is 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate.

Molecular Properties

Compound Name1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate
PubChem CID101107042
Molecular FormulaC18H26O4-2
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate
SMILESCCCCCCCCCCCC1=C([O-])C([O-])(C#COC)C1=O
InChIInChI=1S/C18H27O4/c1-3-4-5-6-7-8-9-10-11-12-15-16(19)18(21,17(15)20)13-14-22-2/h19H,3-12H2,1-2H3/q-1/p-1
InChIKeySHCLUBWOXJNWOF-UHFFFAOYSA-M
XLogP1.81
TPSA72.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.81
H-Bond Donors ≤ 50
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

3,4-Dihydroxy-4-(2-methoxyethynyl)-2-undecylcyclobut-2-en-1-one
CID 11266825

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate?
The IUPAC name of 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate (CID 101107042) is 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate.
What is the SMILES notation for 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate?
The canonical SMILES for 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate is CCCCCCCCCCCC1=C([O-])C([O-])(C#COC)C1=O.
What is the InChIKey of 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate?
The InChIKey is SHCLUBWOXJNWOF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H27O4/c1-3-4-5-6-7-8-9-10-11-12-15-16(19)18(21,17(15)20)13-14-22-2/h19H,3-12H2,1-2H3/q-1/p-1.
What are the key properties of 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate?
1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate has a molecular weight of 306.40 g/mol, XLogP of 1.81, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethynyl)-4-oxo-3-undecylcyclobut-2-ene-1,2-diolate is sourced from PubChem (CID 101107042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).