4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one

C13H14O4 — CID 15004553

IUPAC4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
SMILESC#CCCC#CC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C13H14O4/c1-5-6-7-8-9-13(17-4)11(14)10(15-2)12(13)16-3/h1H,6-7H2,2-4H3
InChIKeyYCJZCMPXWRTKKF-UHFFFAOYSA-N
MW234.25 g/mol
LogP0.88
Rot. Bonds4

About 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one

4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one (PubChem CID 15004553) has the molecular formula C13H14O4 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
PubChem CID15004553
Molecular FormulaC13H14O4
Molecular Weight234.25 g/mol
Exact Mass234.09
IUPAC Name4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
SMILESC#CCCC#CC1(OC)C(=O)C(OC)=C1OC
InChIInChI=1S/C13H14O4/c1-5-6-7-8-9-13(17-4)11(14)10(15-2)12(13)16-3/h1H,6-7H2,2-4H3
InChIKeyYCJZCMPXWRTKKF-UHFFFAOYSA-N
XLogP0.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one (CID 15004553) is 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one is C#CCCC#CC1(OC)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
The InChIKey is YCJZCMPXWRTKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O4/c1-5-6-7-8-9-13(17-4)11(14)10(15-2)12(13)16-3/h1H,6-7H2,2-4H3.
What are the key properties of 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one?
4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one has a molecular weight of 234.25 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexa-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 15004553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).