[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate

C27H44O3Sn — CID 177439382

IUPAC[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate
SMILESC=CCc1c(OC)cccc1C(/C=C/[Sn](CCCC)(CCCC)CCCC)OC(C)=O
InChIInChI=1S/C15H17O3.3C4H9.Sn/c1-5-8-12-13(9-7-10-15(12)17-4)14(6-2)18-11(3)16;3*1-3-4-2;/h2,5-7,9-10,14H,1,8H2,3-4H3;3*1,3-4H2,2H3;
InChIKeyCVAXRWVKBRFORB-UHFFFAOYSA-N
MW535.36 g/mol
LogP7.97
Rot. Bonds16

About [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate

[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate (PubChem CID 177439382) has the molecular formula C27H44O3Sn and a molecular weight of 535.36 g/mol. Its IUPAC name is [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate
PubChem CID177439382
Molecular FormulaC27H44O3Sn
Molecular Weight535.36 g/mol
Exact Mass536.23
IUPAC Name[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate
SMILESC=CCc1c(OC)cccc1C(/C=C/[Sn](CCCC)(CCCC)CCCC)OC(C)=O
InChIInChI=1S/C15H17O3.3C4H9.Sn/c1-5-8-12-13(9-7-10-15(12)17-4)14(6-2)18-11(3)16;3*1-3-4-2;/h2,5-7,9-10,14H,1,8H2,3-4H3;3*1,3-4H2,2H3;
InChIKeyCVAXRWVKBRFORB-UHFFFAOYSA-N
XLogP7.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.36
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate?
The IUPAC name of [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate (CID 177439382) is [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate.
What is the SMILES notation for [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate?
The canonical SMILES for [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate is C=CCc1c(OC)cccc1C(/C=C/[Sn](CCCC)(CCCC)CCCC)OC(C)=O.
What is the InChIKey of [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate?
The InChIKey is CVAXRWVKBRFORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17O3.3C4H9.Sn/c1-5-8-12-13(9-7-10-15(12)17-4)14(6-2)18-11(3)16;3*1-3-4-2;/h2,5-7,9-10,14H,1,8H2,3-4H3;3*1,3-4H2,2H3;.
What are the key properties of [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate?
[(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate has a molecular weight of 535.36 g/mol, XLogP of 7.97, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(3-methoxy-2-prop-2-enylphenyl)-3-tributylstannylprop-2-enyl] acetate is sourced from PubChem (CID 177439382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).