2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one

C14H22O4 — CID 102479484

IUPAC2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one
SMILESC=CC1(O)C(=O)C(OCCCC)=C1OCCCC
InChIInChI=1S/C14H22O4/c1-4-7-9-17-11-12(15)14(16,6-3)13(11)18-10-8-5-2/h6,16H,3-5,7-10H2,1-2H3
InChIKeyISOHDQLTEFYCFD-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.33
Rot. Bonds9

About 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one

2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one (PubChem CID 102479484) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one
PubChem CID102479484
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one
SMILESC=CC1(O)C(=O)C(OCCCC)=C1OCCCC
InChIInChI=1S/C14H22O4/c1-4-7-9-17-11-12(15)14(16,6-3)13(11)18-10-8-5-2/h6,16H,3-5,7-10H2,1-2H3
InChIKeyISOHDQLTEFYCFD-UHFFFAOYSA-N
XLogP2.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one?
The IUPAC name of 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one (CID 102479484) is 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one is C=CC1(O)C(=O)C(OCCCC)=C1OCCCC.
What is the InChIKey of 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one?
The InChIKey is ISOHDQLTEFYCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-7-9-17-11-12(15)14(16,6-3)13(11)18-10-8-5-2/h6,16H,3-5,7-10H2,1-2H3.
What are the key properties of 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one?
2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one has a molecular weight of 254.33 g/mol, XLogP of 2.33, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibutoxy-4-ethenyl-4-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 102479484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).