4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one

C22H38O3Sn — CID 134874025

IUPAC4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one
SMILESC#CC1(O[Sn](CCCC)(CCCC)CCCC)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C10H11O3.3C4H9.Sn/c1-5-10(12)8(11)7(4)9(10)13-6(2)3;3*1-3-4-2;/h1,6H,2-4H3;3*1,3-4H2,2H3;/q-1;;;;+1
InChIKeyAEXYKHHLDMXJHU-UHFFFAOYSA-N
MW469.25 g/mol
LogP6.00
Rot. Bonds13

About 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one

4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one (PubChem CID 134874025) has the molecular formula C22H38O3Sn and a molecular weight of 469.25 g/mol. Its IUPAC name is 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one
PubChem CID134874025
Molecular FormulaC22H38O3Sn
Molecular Weight469.25 g/mol
Exact Mass470.18
IUPAC Name4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one
SMILESC#CC1(O[Sn](CCCC)(CCCC)CCCC)C(=O)C(C)=C1OC(C)C
InChIInChI=1S/C10H11O3.3C4H9.Sn/c1-5-10(12)8(11)7(4)9(10)13-6(2)3;3*1-3-4-2;/h1,6H,2-4H3;3*1,3-4H2,2H3;/q-1;;;;+1
InChIKeyAEXYKHHLDMXJHU-UHFFFAOYSA-N
XLogP6.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.25
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Ethynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813450
4-Hex-1-ynyl-4-hydroxy-2-methyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 14813457
3,4-Diethoxy-4-hex-1-ynyl-2-methylcyclobut-2-en-1-one
CID 10562640
4-Hydroxy-2-methyl-4-pent-1-ynyl-3-propan-2-yloxycyclobut-2-en-1-one
CID 101660942

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one?
The IUPAC name of 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one (CID 134874025) is 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one.
What is the SMILES notation for 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one?
The canonical SMILES for 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one is C#CC1(O[Sn](CCCC)(CCCC)CCCC)C(=O)C(C)=C1OC(C)C.
What is the InChIKey of 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one?
The InChIKey is AEXYKHHLDMXJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11O3.3C4H9.Sn/c1-5-10(12)8(11)7(4)9(10)13-6(2)3;3*1-3-4-2;/h1,6H,2-4H3;3*1,3-4H2,2H3;/q-1;;;;+1.
What are the key properties of 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one?
4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one has a molecular weight of 469.25 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-2-methyl-3-propan-2-yloxy-4-tributylstannyloxycyclobut-2-en-1-one is sourced from PubChem (CID 134874025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).