4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one

C16H20O4 — CID 15074640

IUPAC4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCC#CC1(OCC#CCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C16H20O4/c1-5-7-9-10-12-20-16(11-8-6-2)14(17)13(18-3)15(16)19-4/h5-7,12H2,1-4H3
InChIKeyMZYJKNCUPYSKST-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.05
Rot. Bonds5

About 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one

4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one (PubChem CID 15074640) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one
PubChem CID15074640
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one
SMILESCCC#CC1(OCC#CCCC)C(=O)C(OC)=C1OC
InChIInChI=1S/C16H20O4/c1-5-7-9-10-12-20-16(11-8-6-2)14(17)13(18-3)15(16)19-4/h5-7,12H2,1-4H3
InChIKeyMZYJKNCUPYSKST-UHFFFAOYSA-N
XLogP2.05
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-Hept-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 10447042
4-Hydroxy-4-pent-1-ynyl-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 10978398
2,3,4-Tri-tert-butoxycyclobut-2-en-1-one
CID 13146970
4-Hex-1-ynyl-4-hydroxy-2,3-di(propan-2-yloxy)cyclobut-2-en-1-one
CID 14140283
4-(Hexa-1,5-diyn-1-yl)-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004553
4-Deca-1,5-diynyl-2,3,4-trimethoxycyclobut-2-en-1-one
CID 15004554
4-Hydroxy-2,3-dimethoxy-4-[3-(3-methoxyprop-2-ynoxy)prop-1-ynyl]cyclobut-2-en-1-one
CID 134873578
3,4-Diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
CID 10562640
4-Hept-2-ynoxy-4-hex-1-ynyl-2,3-dimethoxycyclobut-2-en-1-one
CID 15074637
4-Hex-2-ynoxy-2,3-dimethoxy-4-prop-1-ynylcyclobut-2-en-1-one
CID 15074641
4-(3-But-2-ynoxyprop-1-ynyl)-4-hydroxy-2,3-dimethoxycyclobut-2-en-1-one
CID 9992279
2,3-Diethoxy-4-hex-1-ynyl-4-hydroxycyclobut-2-en-1-one
CID 10966984

Frequently Asked Questions

What is the IUPAC name of 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one?
The IUPAC name of 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one (CID 15074640) is 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one.
What is the SMILES notation for 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one?
The canonical SMILES for 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one is CCC#CC1(OCC#CCCC)C(=O)C(OC)=C1OC.
What is the InChIKey of 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one?
The InChIKey is MZYJKNCUPYSKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-5-7-9-10-12-20-16(11-8-6-2)14(17)13(18-3)15(16)19-4/h5-7,12H2,1-4H3.
What are the key properties of 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one?
4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one has a molecular weight of 276.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-1-ynyl-4-hex-2-ynoxy-2,3-dimethoxycyclobut-2-en-1-one is sourced from PubChem (CID 15074640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).