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

C22H22O6 — CID 101075858

IUPAC3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(-c2ccc(-c3c(OCCCC)c(=O)c3=O)cc2)c(=O)c1=O
InChIInChI=1S/C22H22O6/c1-3-5-11-27-21-15(17(23)19(21)25)13-7-9-14(10-8-13)16-18(24)20(26)22(16)28-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyCFNBZTQXDSHPFH-UHFFFAOYSA-N
MW382.41 g/mol
LogP2.57
Rot. Bonds10

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

3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione (PubChem CID 101075858) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione
PubChem CID101075858
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Name3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(-c2ccc(-c3c(OCCCC)c(=O)c3=O)cc2)c(=O)c1=O
InChIInChI=1S/C22H22O6/c1-3-5-11-27-21-15(17(23)19(21)25)13-7-9-14(10-8-13)16-18(24)20(26)22(16)28-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
InChIKeyCFNBZTQXDSHPFH-UHFFFAOYSA-N
XLogP2.57
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 52.57
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'}

Analyze 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
2-butoxybenzene-1,3-diol
CID 101011168
3-amino-4-propoxycyclobut-3-ene-1,2-dione
CID 15253755
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
9-phenyl-10-[2,3,4-tributoxy-5-(10-phenylanthracen-9-yl)phenyl]anthracene
CID 132991821
2-butoxy-1,3-difluoro-5-[4-(4-methylphenyl)phenyl]benzene
CID 145222957
1,2,3,4,5,6-hexakis(4-decoxy-3,5-difluorophenyl)benzene
CID 101373438
6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione
CID 102108583
3,4,7-tributoxy-1-methylquinolin-2-one
CID 139717073
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione (CID 101075858) is 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione is CCCCOc1c(-c2ccc(-c3c(OCCCC)c(=O)c3=O)cc2)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione?
The InChIKey is CFNBZTQXDSHPFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-5-11-27-21-15(17(23)19(21)25)13-7-9-14(10-8-13)16-18(24)20(26)22(16)28-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3.
What are the key properties of 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione has a molecular weight of 382.41 g/mol, XLogP of 2.57, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[4-(2-butoxy-3,4-dioxocyclobuten-1-yl)phenyl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101075858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).