3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one

C18H28O5 — CID 101894417

IUPAC3,4-dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
SMILESCCCCOC1=C(C(=O)C1(OCCCC)OCC=C)OCC=C
InChIInChI=1S/C18H28O5/c1-5-9-13-21-17-15(20-11-7-3)16(19)18(17,22-12-8-4)23-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyZCLRXYZPVVUXOZ-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.70
Rot. Bonds14

About 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one

3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one (PubChem CID 101894417) has the molecular formula C18H28O5 and a molecular weight of 324.40 g/mol. Its IUPAC name is 3,4-dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one.

Molecular Properties

Compound Name3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
PubChem CID101894417
Molecular FormulaC18H28O5
Molecular Weight324.40 g/mol
Exact Mass324.19
IUPAC Name3,4-dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one
SMILESCCCCOC1=C(C(=O)C1(OCCCC)OCC=C)OCC=C
InChIInChI=1S/C18H28O5/c1-5-9-13-21-17-15(20-11-7-3)16(19)18(17,22-12-8-4)23-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3
InChIKeyZCLRXYZPVVUXOZ-UHFFFAOYSA-N
XLogP3.70
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms23
Complexity441

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one?
The IUPAC name of 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one (CID 101894417) is 3,4-dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one.
What is the SMILES notation for 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one?
The canonical SMILES for 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one is CCCCOC1=C(C(=O)C1(OCCCC)OCC=C)OCC=C.
What is the InChIKey of 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one?
The InChIKey is ZCLRXYZPVVUXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O5/c1-5-9-13-21-17-15(20-11-7-3)16(19)18(17,22-12-8-4)23-14-10-6-2/h7-8H,3-6,9-14H2,1-2H3.
What are the key properties of 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one?
3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one has a molecular weight of 324.40 g/mol, XLogP of 3.70, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-Dibutoxy-2,4-bis(prop-2-enoxy)cyclobut-2-en-1-one is sourced from PubChem (CID 101894417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).