3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione

C25H38O7 — CID 22910851

IUPAC3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOC1=C(OCCCC)C(O)(CCCCCc2c(OCCCC)c(=O)c2=O)C1=O
InChIInChI=1S/C25H38O7/c1-4-7-15-30-21-18(19(26)20(21)27)13-11-10-12-14-25(29)23(28)22(31-16-8-5-2)24(25)32-17-9-6-3/h29H,4-17H2,1-3H3
InChIKeyMCFUQXKWCTUZAR-UHFFFAOYSA-N
MW450.57 g/mol
LogP3.72
Rot. Bonds18

About 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione

3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione (PubChem CID 22910851) has the molecular formula C25H38O7 and a molecular weight of 450.57 g/mol. Its IUPAC name is 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione
PubChem CID22910851
Molecular FormulaC25H38O7
Molecular Weight450.57 g/mol
Exact Mass450.26
IUPAC Name3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOC1=C(OCCCC)C(O)(CCCCCc2c(OCCCC)c(=O)c2=O)C1=O
InChIInChI=1S/C25H38O7/c1-4-7-15-30-21-18(19(26)20(21)27)13-11-10-12-14-25(29)23(28)22(31-16-8-5-2)24(25)32-17-9-6-3/h29H,4-17H2,1-3H3
InChIKeyMCFUQXKWCTUZAR-UHFFFAOYSA-N
XLogP3.72
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione (CID 22910851) is 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione is CCCCOC1=C(OCCCC)C(O)(CCCCCc2c(OCCCC)c(=O)c2=O)C1=O.
What is the InChIKey of 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
The InChIKey is MCFUQXKWCTUZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O7/c1-4-7-15-30-21-18(19(26)20(21)27)13-11-10-12-14-25(29)23(28)22(31-16-8-5-2)24(25)32-17-9-6-3/h29H,4-17H2,1-3H3.
What are the key properties of 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione has a molecular weight of 450.57 g/mol, XLogP of 3.72, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[5-(2,3-dibutoxy-1-hydroxy-4-oxocyclobut-2-en-1-yl)pentyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22910851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).