3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione

C11H12O3 — CID 10035472

IUPAC3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione
SMILESCCCCC#Cc1c(OC)c(=O)c1=O
InChIInChI=1S/C11H12O3/c1-3-4-5-6-7-8-9(12)10(13)11(8)14-2/h3-5H2,1-2H3
InChIKeyPSOQRQAWJJSPJU-UHFFFAOYSA-N
MW192.21 g/mol
LogP0.83
Rot. Bonds3

About 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione

3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione (PubChem CID 10035472) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione
PubChem CID10035472
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione
SMILESCCCCC#Cc1c(OC)c(=O)c1=O
InChIInChI=1S/C11H12O3/c1-3-4-5-6-7-8-9(12)10(13)11(8)14-2/h3-5H2,1-2H3
InChIKeyPSOQRQAWJJSPJU-UHFFFAOYSA-N
XLogP0.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-Ethoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614357
3-Ethoxy-4-[(trimethylsilyl)ethynyl]cyclobut-3-ene-1,2-dione
CID 13830794
3-Methoxy-4-(2-trimethylsilylethynyl)cyclobut-3-ene-1,2-dione
CID 14112438
3-Isopropoxy-4-methyl-3-cyclobutene-1,2-dione
CID 10820771
3-Methoxy-4-methylcyclobut-3-ene-1,2-dione
CID 13351135
3-Hex-1-ynyl-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10585007
3-Methyl-4-[(2-methylpropan-2-yl)oxy]cyclobut-3-ene-1,2-dione
CID 11229008
3-Butoxy-4-methylcyclobut-3-ene-1,2-dione
CID 12614358
3-Ethyl-4-methoxycyclobut-3-ene-1,2-dione
CID 88998644
3-(3,3-Dimethylbut-1-ynyl)-4-ethoxycyclobut-3-ene-1,2-dione
CID 142659128
CID 169065616
CID 169065616
3-(3-Methoxyprop-1-ynyl)-4-propan-2-yloxycyclobut-3-ene-1,2-dione
CID 10420566

Frequently Asked Questions

What is the IUPAC name of 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione?
The IUPAC name of 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione (CID 10035472) is 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione is CCCCC#Cc1c(OC)c(=O)c1=O.
What is the InChIKey of 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione?
The InChIKey is PSOQRQAWJJSPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-4-5-6-7-8-9(12)10(13)11(8)14-2/h3-5H2,1-2H3.
What are the key properties of 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione?
3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione has a molecular weight of 192.21 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-ynyl-4-methoxycyclobut-3-ene-1,2-dione is sourced from PubChem (CID 10035472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).