methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate

C24H46O3Sn — CID 11454851

IUPACmethyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate
SMILESCCCCC/C(C(=O)CC)=C(\C(=O)OC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C12H19O3.3C4H9.Sn/c1-4-6-7-8-10(11(13)5-2)9-12(14)15-3;3*1-3-4-2;/h4-8H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyYYJWDJGCGOYPIP-UHFFFAOYSA-N
MW501.34 g/mol
LogP7.40
Rot. Bonds17

About methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate

methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate (PubChem CID 11454851) has the molecular formula C24H46O3Sn and a molecular weight of 501.34 g/mol. Its IUPAC name is methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate
PubChem CID11454851
Molecular FormulaC24H46O3Sn
Molecular Weight501.34 g/mol
Exact Mass502.25
IUPAC Namemethyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate
SMILESCCCCC/C(C(=O)CC)=C(\C(=O)OC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C12H19O3.3C4H9.Sn/c1-4-6-7-8-10(11(13)5-2)9-12(14)15-3;3*1-3-4-2;/h4-8H2,1-3H3;3*1,3-4H2,2H3;
InChIKeyYYJWDJGCGOYPIP-UHFFFAOYSA-N
XLogP7.40
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.34
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 123502335
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dimethyl (Z)-2-pentyl-3-propylbut-2-enedioate
CID 88550023
dimethyl (Z)-2-dodecyl-3-methylbut-2-enedioate
CID 10853599
(E)-2,3-bis(tributylstannyl)but-2-enedioate
CID 20836476
methyl 2,3-dioxotetracosanoate
CID 174604559
dimethyl (Z)-2-tributylstannyl-3-(3,3,3-trifluoroprop-1-ynyl)but-2-enedioate
CID 171932379
methyl 2-ethyl-3-methylnonadec-2-enoate
CID 175468450
4,5-dibutyloct-4-ene-3,6-dione
CID 142732259
methyl 2-ethyl-3-fluoronon-2-enoate
CID 174824255
dimethyl 2-decyl-3-propan-2-ylbut-2-enedioate
CID 123455799
dimethyl (Z)-2-butyl-3-methylbut-2-enedioate
CID 88510267

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate?
The IUPAC name of methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate (CID 11454851) is methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate.
What is the SMILES notation for methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate?
The canonical SMILES for methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate is CCCCC/C(C(=O)CC)=C(\C(=O)OC)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate?
The InChIKey is YYJWDJGCGOYPIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O3.3C4H9.Sn/c1-4-6-7-8-10(11(13)5-2)9-12(14)15-3;3*1-3-4-2;/h4-8H2,1-3H3;3*1,3-4H2,2H3;.
What are the key properties of methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate?
methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate has a molecular weight of 501.34 g/mol, XLogP of 7.40, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-propanoyl-2-tributylstannyloct-2-enoate is sourced from PubChem (CID 11454851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).