2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one

C21H36O2Sn — CID 134874024

IUPAC2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one
SMILESCC#CC1(O[Sn](CCCC)(CCCC)CCCC)C(=O)C(C)=C1C
InChIInChI=1S/C9H9O2.3C4H9.Sn/c1-4-5-9(11)7(3)6(2)8(9)10;3*1-3-4-2;/h1-3H3;3*1,3-4H2,2H3;/q-1;;;;+1
InChIKeyITVZCADHRSYRJN-UHFFFAOYSA-N
MW439.23 g/mol
LogP6.03
Rot. Bonds11

About 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one

2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one (PubChem CID 134874024) has the molecular formula C21H36O2Sn and a molecular weight of 439.23 g/mol. Its IUPAC name is 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one.

Molecular Properties

Compound Name2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one
PubChem CID134874024
Molecular FormulaC21H36O2Sn
Molecular Weight439.23 g/mol
Exact Mass440.17
IUPAC Name2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one
SMILESCC#CC1(O[Sn](CCCC)(CCCC)CCCC)C(=O)C(C)=C1C
InChIInChI=1S/C9H9O2.3C4H9.Sn/c1-4-5-9(11)7(3)6(2)8(9)10;3*1-3-4-2;/h1-3H3;3*1,3-4H2,2H3;/q-1;;;;+1
InChIKeyITVZCADHRSYRJN-UHFFFAOYSA-N
XLogP6.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.23
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one?
The IUPAC name of 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one (CID 134874024) is 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one.
What is the SMILES notation for 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one?
The canonical SMILES for 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one is CC#CC1(O[Sn](CCCC)(CCCC)CCCC)C(=O)C(C)=C1C.
What is the InChIKey of 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one?
The InChIKey is ITVZCADHRSYRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9O2.3C4H9.Sn/c1-4-5-9(11)7(3)6(2)8(9)10;3*1-3-4-2;/h1-3H3;3*1,3-4H2,2H3;/q-1;;;;+1.
What are the key properties of 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one?
2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one has a molecular weight of 439.23 g/mol, XLogP of 6.03, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-prop-1-ynyl-4-tributylstannyloxycyclobut-2-en-1-one is sourced from PubChem (CID 134874024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).