ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate

C26H46O3Sn — CID 11731084

IUPACethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate
SMILESC=C1CC2(CCCCC2=O)C([Sn](CCCC)(CCCC)CCCC)C1C(=O)OCC
InChIInChI=1S/C14H19O3.3C4H9.Sn/c1-3-17-13(16)11-9-14(8-10(11)2)7-5-4-6-12(14)15;3*1-3-4-2;/h9,11H,2-8H2,1H3;3*1,3-4H2,2H3;
InChIKeyPSHZSOQCGLSNLX-UHFFFAOYSA-N
MW525.36 g/mol
LogP7.47
Rot. Bonds12

About ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate

ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate (PubChem CID 11731084) has the molecular formula C26H46O3Sn and a molecular weight of 525.36 g/mol. Its IUPAC name is ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate
PubChem CID11731084
Molecular FormulaC26H46O3Sn
Molecular Weight525.36 g/mol
Exact Mass526.25
IUPAC Nameethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate
SMILESC=C1CC2(CCCCC2=O)C([Sn](CCCC)(CCCC)CCCC)C1C(=O)OCC
InChIInChI=1S/C14H19O3.3C4H9.Sn/c1-3-17-13(16)11-9-14(8-10(11)2)7-5-4-6-12(14)15;3*1-3-4-2;/h9,11H,2-8H2,1H3;3*1,3-4H2,2H3;
InChIKeyPSHZSOQCGLSNLX-UHFFFAOYSA-N
XLogP7.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.36
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-methylidene-10-oxospiro[4.5]decane-2-carboxylate
CID 11128295
Ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
CID 101265618
Ethyl 1-(cyclohexanecarbonyl)-2-methylidenecyclopentane-1-carboxylate
CID 135054220
tert-butyl 2-(3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl)-3-methylbut-3-enoate
CID 14658023
tert-butyl (2R)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-3-methylbut-3-enoate
CID 14658026
ethyl 2-[(1S)-1,2-dimethyl-6-methylidene-3-oxocyclohexyl]acetate
CID 21607462
Ethyl 6-methylidene-4-oxo-2,2-dipropylcyclohexane-1-carboxylate
CID 139425396
Ethyl 9-methyl-7-oxospiro[4.5]dec-8-ene-10-carboxylate;heptane
CID 157472264
ethyl (1S,5S,6E)-5-methyl-6-(tributylstannylmethylidene)bicyclo[3.2.1]octane-1-carboxylate
CID 9983325
ethyl (2R)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate
CID 10591815
ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]-6-methylhept-5-enoate
CID 10687187
diethyl 2-[(1S,5R)-6-methylidene-3-oxo-1-bicyclo[3.2.1]octanyl]butanedioate
CID 11077709

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate?
The IUPAC name of ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate (CID 11731084) is ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate.
What is the SMILES notation for ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate?
The canonical SMILES for ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate is C=C1CC2(CCCCC2=O)C([Sn](CCCC)(CCCC)CCCC)C1C(=O)OCC.
What is the InChIKey of ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate?
The InChIKey is PSHZSOQCGLSNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19O3.3C4H9.Sn/c1-3-17-13(16)11-9-14(8-10(11)2)7-5-4-6-12(14)15;3*1-3-4-2;/h9,11H,2-8H2,1H3;3*1,3-4H2,2H3;.
What are the key properties of ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate?
ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate has a molecular weight of 525.36 g/mol, XLogP of 7.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylidene-10-oxo-4-tributylstannylspiro[4.5]decane-3-carboxylate is sourced from PubChem (CID 11731084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).