3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione

C22H30O2 — CID 11823591

IUPAC3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione
SMILESCCCCC#CCCCc1c(CCCC#CCCCC)c(=O)c1=O
InChIInChI=1S/C22H30O2/c1-3-5-7-9-11-13-15-17-19-20(22(24)21(19)23)18-16-14-12-10-8-6-4-2/h3-8,13-18H2,1-2H3
InChIKeySHWNVSVXFXEPMP-UHFFFAOYSA-N
MW326.48 g/mol
LogP4.32
Rot. Bonds10

About 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione

3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione (PubChem CID 11823591) has the molecular formula C22H30O2 and a molecular weight of 326.48 g/mol. Its IUPAC name is 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione
PubChem CID11823591
Molecular FormulaC22H30O2
Molecular Weight326.48 g/mol
Exact Mass326.22
IUPAC Name3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione
SMILESCCCCC#CCCCc1c(CCCC#CCCCC)c(=O)c1=O
InChIInChI=1S/C22H30O2/c1-3-5-7-9-11-13-15-17-19-20(22(24)21(19)23)18-16-14-12-10-8-6-4-2/h3-8,13-18H2,1-2H3
InChIKeySHWNVSVXFXEPMP-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentadeca-5,10-diyne
CID 15530767
tetradeca-4,9-diyne
CID 173328648
methane;bis(oct-3-yne)
CID 159540057
3-chloro-4-pentylcyclobut-3-ene-1,2-dione
CID 88506300
henicos-8-yne
CID 22224321
dodeca-4,7-diyne
CID 173074460
trideca-2,8-diyne
CID 90921383
oct-3-yne-1-thiol
CID 150444004
1,2,3,4,5,6-hexabutylbenzene
CID 12586860
(4S,5R)-5-hept-2-ynyl-4-hydroxycyclopent-2-en-1-one
CID 130917813
2-non-4-ynylfuran
CID 102274443
icosa-5,8,11-triyne
CID 139696043

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione (CID 11823591) is 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione is CCCCC#CCCCc1c(CCCC#CCCCC)c(=O)c1=O.
What is the InChIKey of 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione?
The InChIKey is SHWNVSVXFXEPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O2/c1-3-5-7-9-11-13-15-17-19-20(22(24)21(19)23)18-16-14-12-10-8-6-4-2/h3-8,13-18H2,1-2H3.
What are the key properties of 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione?
3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione has a molecular weight of 326.48 g/mol, XLogP of 4.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(non-4-ynyl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11823591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).