3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione

C21H28O6 — CID 22910853

IUPAC3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(CCCCCc2c(OCCCC)c(=O)c2=O)c(=O)c1=O
InChIInChI=1S/C21H28O6/c1-3-5-12-26-20-14(16(22)18(20)24)10-8-7-9-11-15-17(23)19(25)21(15)27-13-6-4-2/h3-13H2,1-2H3
InChIKeyFRTBYLXOVQWDJC-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.19
Rot. Bonds14

About 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione

3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione (PubChem CID 22910853) has the molecular formula C21H28O6 and a molecular weight of 376.45 g/mol. Its IUPAC name is 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione
PubChem CID22910853
Molecular FormulaC21H28O6
Molecular Weight376.45 g/mol
Exact Mass376.19
IUPAC Name3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(CCCCCc2c(OCCCC)c(=O)c2=O)c(=O)c1=O
InChIInChI=1S/C21H28O6/c1-3-5-12-26-20-14(16(22)18(20)24)10-8-7-9-11-15-17(23)19(25)21(15)27-13-6-4-2/h3-13H2,1-2H3
InChIKeyFRTBYLXOVQWDJC-UHFFFAOYSA-N
XLogP2.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione (CID 22910853) is 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione is CCCCOc1c(CCCCCc2c(OCCCC)c(=O)c2=O)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
The InChIKey is FRTBYLXOVQWDJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O6/c1-3-5-12-26-20-14(16(22)18(20)24)10-8-7-9-11-15-17(23)19(25)21(15)27-13-6-4-2/h3-13H2,1-2H3.
What are the key properties of 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione has a molecular weight of 376.45 g/mol, XLogP of 2.19, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[5-(2-butoxy-3,4-dioxocyclobuten-1-yl)pentyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 22910853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).