methyl (E)-7-tributylstannylhept-6-enoate

C20H40O2Sn — CID 14922721

IUPACmethyl (E)-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/CCCCC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C8H13O2.3C4H9.Sn/c1-3-4-5-6-7-8(9)10-2;3*1-3-4-2;/h1,3H,4-7H2,2H3;3*1,3-4H2,2H3;
InChIKeyBXMZMDPDDBQHOR-UHFFFAOYSA-N
MW431.25 g/mol
LogP6.66
Rot. Bonds15

About methyl (E)-7-tributylstannylhept-6-enoate

methyl (E)-7-tributylstannylhept-6-enoate (PubChem CID 14922721) has the molecular formula C20H40O2Sn and a molecular weight of 431.25 g/mol. Its IUPAC name is methyl (E)-7-tributylstannylhept-6-enoate.

Molecular Properties

Compound Namemethyl (E)-7-tributylstannylhept-6-enoate
PubChem CID14922721
Molecular FormulaC20H40O2Sn
Molecular Weight431.25 g/mol
Exact Mass432.21
IUPAC Namemethyl (E)-7-tributylstannylhept-6-enoate
SMILESCCCC[Sn](/C=C/CCCCC(=O)OC)(CCCC)CCCC
InChIInChI=1S/C8H13O2.3C4H9.Sn/c1-3-4-5-6-7-8(9)10-2;3*1-3-4-2;/h1,3H,4-7H2,2H3;3*1,3-4H2,2H3;
InChIKeyBXMZMDPDDBQHOR-UHFFFAOYSA-N
XLogP6.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.25
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-7-tributylstannylhept-6-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-tributylstannylhept-6-enoate?
The IUPAC name of methyl (E)-7-tributylstannylhept-6-enoate (CID 14922721) is methyl (E)-7-tributylstannylhept-6-enoate.
What is the SMILES notation for methyl (E)-7-tributylstannylhept-6-enoate?
The canonical SMILES for methyl (E)-7-tributylstannylhept-6-enoate is CCCC[Sn](/C=C/CCCCC(=O)OC)(CCCC)CCCC.
What is the InChIKey of methyl (E)-7-tributylstannylhept-6-enoate?
The InChIKey is BXMZMDPDDBQHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O2.3C4H9.Sn/c1-3-4-5-6-7-8(9)10-2;3*1-3-4-2;/h1,3H,4-7H2,2H3;3*1,3-4H2,2H3;.
What are the key properties of methyl (E)-7-tributylstannylhept-6-enoate?
methyl (E)-7-tributylstannylhept-6-enoate has a molecular weight of 431.25 g/mol, XLogP of 6.66, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-tributylstannylhept-6-enoate is sourced from PubChem (CID 14922721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).