1-methoxy-4-tributylstannylbut-3-en-2-one

C17H34O2Sn — CID 58895892

IUPAC1-methoxy-4-tributylstannylbut-3-en-2-one
SMILESCCCC[Sn](C=CC(=O)COC)(CCCC)CCCC
InChIInChI=1S/C5H7O2.3C4H9.Sn/c1-3-5(6)4-7-2;3*1-3-4-2;/h1,3H,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyKHJVQSNPJJYDMM-UHFFFAOYSA-N
MW389.17 g/mol
LogP5.15
Rot. Bonds13

About 1-methoxy-4-tributylstannylbut-3-en-2-one

1-methoxy-4-tributylstannylbut-3-en-2-one (PubChem CID 58895892) has the molecular formula C17H34O2Sn and a molecular weight of 389.17 g/mol. Its IUPAC name is 1-methoxy-4-tributylstannylbut-3-en-2-one.

Molecular Properties

Compound Name1-methoxy-4-tributylstannylbut-3-en-2-one
PubChem CID58895892
Molecular FormulaC17H34O2Sn
Molecular Weight389.17 g/mol
Exact Mass390.16
IUPAC Name1-methoxy-4-tributylstannylbut-3-en-2-one
SMILESCCCC[Sn](C=CC(=O)COC)(CCCC)CCCC
InChIInChI=1S/C5H7O2.3C4H9.Sn/c1-3-5(6)4-7-2;3*1-3-4-2;/h1,3H,4H2,2H3;3*1,3-4H2,2H3;
InChIKeyKHJVQSNPJJYDMM-UHFFFAOYSA-N
XLogP5.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.17
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-Methoxy-3-buten-2-one
CID 5314562
1-Butoxybut-3-en-2-one
CID 15942424
1-(2,2-Dimethylpropoxy)but-3-en-2-one
CID 20617606
1-Butan-2-yloxybut-3-en-2-one
CID 21020566
2-Tributylstannylfuran-3-one
CID 67585811
1-Butan-2-yloxybut-3-en-2-one;propane
CID 91217858
Ethane;1-methoxybut-3-en-2-one
CID 142342704
Ethane;1-ethenoxybut-3-en-2-one;methane
CID 143706209
Ethane;1-ethenoxybut-3-en-2-one;methane
CID 143706245
1-Butan-2-yloxybut-3-en-2-one;methane
CID 160543483

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-tributylstannylbut-3-en-2-one?
The IUPAC name of 1-methoxy-4-tributylstannylbut-3-en-2-one (CID 58895892) is 1-methoxy-4-tributylstannylbut-3-en-2-one.
What is the SMILES notation for 1-methoxy-4-tributylstannylbut-3-en-2-one?
The canonical SMILES for 1-methoxy-4-tributylstannylbut-3-en-2-one is CCCC[Sn](C=CC(=O)COC)(CCCC)CCCC.
What is the InChIKey of 1-methoxy-4-tributylstannylbut-3-en-2-one?
The InChIKey is KHJVQSNPJJYDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7O2.3C4H9.Sn/c1-3-5(6)4-7-2;3*1-3-4-2;/h1,3H,4H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of 1-methoxy-4-tributylstannylbut-3-en-2-one?
1-methoxy-4-tributylstannylbut-3-en-2-one has a molecular weight of 389.17 g/mol, XLogP of 5.15, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-tributylstannylbut-3-en-2-one is sourced from PubChem (CID 58895892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).