methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate

C34H68O4Sn2 — CID 10676696

IUPACmethyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(COC1CCCCO1)=C(/C(=O)OC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C10H14O4.6C4H9.2Sn/c1-12-9(11)5-4-8-14-10-6-2-3-7-13-10;6*1-3-4-2;;/h10H,2-3,6-8H2,1H3;6*1,3-4H2,2H3;;
InChIKeyHBJQZWVEGCXZDT-UHFFFAOYSA-N
MW778.34 g/mol
LogP10.78
Rot. Bonds24

About methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate

methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate (PubChem CID 10676696) has the molecular formula C34H68O4Sn2 and a molecular weight of 778.34 g/mol. Its IUPAC name is methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate
PubChem CID10676696
Molecular FormulaC34H68O4Sn2
Molecular Weight778.34 g/mol
Exact Mass780.32
IUPAC Namemethyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate
SMILESCCCC[Sn](CCCC)(CCCC)/C(COC1CCCCO1)=C(/C(=O)OC)[Sn](CCCC)(CCCC)CCCC
InChIInChI=1S/C10H14O4.6C4H9.2Sn/c1-12-9(11)5-4-8-14-10-6-2-3-7-13-10;6*1-3-4-2;;/h10H,2-3,6-8H2,1H3;6*1,3-4H2,2H3;;
InChIKeyHBJQZWVEGCXZDT-UHFFFAOYSA-N
XLogP10.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.34
LogP ≤ 510.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-4-(oxan-2-yloxy)-3-tributylstannylbut-2-enoate
CID 11081459
methyl (Z)-5-(oxan-2-yloxy)-2,3-bis(tributylstannyl)pent-2-enoate
CID 134865802
methyl (Z)-4-(oxan-2-yloxy)-3-tributylstannyl-2-trimethylsilylbut-2-enoate
CID 10507100
methyl (Z)-4-(oxan-2-yloxy)-2-tributylstannyl-3-trimethylsilylbut-2-enoate
CID 10626706

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate?
The IUPAC name of methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate (CID 10676696) is methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate?
The canonical SMILES for methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate is CCCC[Sn](CCCC)(CCCC)/C(COC1CCCCO1)=C(/C(=O)OC)[Sn](CCCC)(CCCC)CCCC.
What is the InChIKey of methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate?
The InChIKey is HBJQZWVEGCXZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4.6C4H9.2Sn/c1-12-9(11)5-4-8-14-10-6-2-3-7-13-10;6*1-3-4-2;;/h10H,2-3,6-8H2,1H3;6*1,3-4H2,2H3;;.
What are the key properties of methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate?
methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate has a molecular weight of 778.34 g/mol, XLogP of 10.78, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(oxan-2-yloxy)-2,3-bis(tributylstannyl)but-2-enoate is sourced from PubChem (CID 10676696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).