ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate

C26H48O3Sn — CID 10697444

IUPACethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate
SMILESCCCC[Sn](/C=C\CCCC1(C(=O)OCC)CCCCC1=O)(CCCC)CCCC
InChIInChI=1S/C14H21O3.3C4H9.Sn/c1-3-5-7-10-14(13(16)17-4-2)11-8-6-9-12(14)15;3*1-3-4-2;/h1,3H,4-11H2,2H3;3*1,3-4H2,2H3;
InChIKeyPRRUBKGVBLVXOZ-UHFFFAOYSA-N
MW527.38 g/mol
LogP7.79
Rot. Bonds16

About ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate

ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate (PubChem CID 10697444) has the molecular formula C26H48O3Sn and a molecular weight of 527.38 g/mol. Its IUPAC name is ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate
PubChem CID10697444
Molecular FormulaC26H48O3Sn
Molecular Weight527.38 g/mol
Exact Mass528.26
IUPAC Nameethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate
SMILESCCCC[Sn](/C=C\CCCC1(C(=O)OCC)CCCCC1=O)(CCCC)CCCC
InChIInChI=1S/C14H21O3.3C4H9.Sn/c1-3-5-7-10-14(13(16)17-4-2)11-8-6-9-12(14)15;3*1-3-4-2;/h1,3H,4-11H2,2H3;3*1,3-4H2,2H3;
InChIKeyPRRUBKGVBLVXOZ-UHFFFAOYSA-N
XLogP7.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.38
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate (CID 10697444) is ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate is CCCC[Sn](/C=C\CCCC1(C(=O)OCC)CCCCC1=O)(CCCC)CCCC.
What is the InChIKey of ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate?
The InChIKey is PRRUBKGVBLVXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O3.3C4H9.Sn/c1-3-5-7-10-14(13(16)17-4-2)11-8-6-9-12(14)15;3*1-3-4-2;/h1,3H,4-11H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate?
ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate has a molecular weight of 527.38 g/mol, XLogP of 7.79, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-1-[(Z)-5-tributylstannylpent-4-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 10697444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).