(E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one

C19H38OSn — CID 134972551

IUPAC(E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one
SMILESCCCC[Sn](/C=C/C(=O)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C7H11O.3C4H9.Sn/c1-5-6(8)7(2,3)4;3*1-3-4-2;/h1,5H,2-4H3;3*1,3-4H2,2H3;
InChIKeyCJSHOHOHDRPUGN-UHFFFAOYSA-N
MW401.22 g/mol
LogP6.55
Rot. Bonds11

About (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one

(E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one (PubChem CID 134972551) has the molecular formula C19H38OSn and a molecular weight of 401.22 g/mol. Its IUPAC name is (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one
PubChem CID134972551
Molecular FormulaC19H38OSn
Molecular Weight401.22 g/mol
Exact Mass402.19
IUPAC Name(E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one
SMILESCCCC[Sn](/C=C/C(=O)C(C)(C)C)(CCCC)CCCC
InChIInChI=1S/C7H11O.3C4H9.Sn/c1-5-6(8)7(2,3)4;3*1-3-4-2;/h1,5H,2-4H3;3*1,3-4H2,2H3;
InChIKeyCJSHOHOHDRPUGN-UHFFFAOYSA-N
XLogP6.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.22
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one?
The IUPAC name of (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one (CID 134972551) is (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one.
What is the SMILES notation for (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one?
The canonical SMILES for (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one is CCCC[Sn](/C=C/C(=O)C(C)(C)C)(CCCC)CCCC.
What is the InChIKey of (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one?
The InChIKey is CJSHOHOHDRPUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O.3C4H9.Sn/c1-5-6(8)7(2,3)4;3*1-3-4-2;/h1,5H,2-4H3;3*1,3-4H2,2H3;.
What are the key properties of (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one?
(E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one has a molecular weight of 401.22 g/mol, XLogP of 6.55, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4,4-dimethyl-1-tributylstannylpent-1-en-3-one is sourced from PubChem (CID 134972551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).