(Z)-but-2-enedioate;octyltin(3+);propanoate

C15H24O6Sn — CID 174453011

IUPAC(Z)-but-2-enedioate;octyltin(3+);propanoate
SMILESCCC(=O)[O-].CCCCCCCC[Sn+3].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C8H17.C4H4O4.C3H6O2.Sn/c1-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;1-2-3(4)5;/h1,3-8H2,2H3;1-2H,(H,5,6)(H,7,8);2H2,1H3,(H,4,5);/q;;;+3/p-3/b;2-1-;;
InChIKeyOXRLROJTJZOLCM-IUJXYRIYSA-K
MW419.06 g/mol
LogP-0.88
Rot. Bonds9

About (Z)-but-2-enedioate;octyltin(3+);propanoate

(Z)-but-2-enedioate;octyltin(3+);propanoate (PubChem CID 174453011) has the molecular formula C15H24O6Sn and a molecular weight of 419.06 g/mol. Its IUPAC name is (Z)-but-2-enedioate;octyltin(3+);propanoate.

Molecular Properties

Compound Name(Z)-but-2-enedioate;octyltin(3+);propanoate
PubChem CID174453011
Molecular FormulaC15H24O6Sn
Molecular Weight419.06 g/mol
Exact Mass420.06
IUPAC Name(Z)-but-2-enedioate;octyltin(3+);propanoate
SMILESCCC(=O)[O-].CCCCCCCC[Sn+3].O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C8H17.C4H4O4.C3H6O2.Sn/c1-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;1-2-3(4)5;/h1,3-8H2,2H3;1-2H,(H,5,6)(H,7,8);2H2,1H3,(H,4,5);/q;;;+3/p-3/b;2-1-;;
InChIKeyOXRLROJTJZOLCM-IUJXYRIYSA-K
XLogP-0.88
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.06
LogP ≤ 5-0.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

butanoate;hexyltin(3+)
CID 160671705
butyltin(3+);tris((Z)-4-ethoxy-4-oxobut-2-enoate)
CID 173433002
tris(butyltin(3+));nonakis(dodecanoate)
CID 173225324
potassium;(E)-but-2-enedioate;tetrabutylazanium
CID 87375823
(Z)-but-2-enedioate;bis(diethyl(hexyl)azanium)
CID 139746589
hexyltin(3+) trichloride
CID 22145168
lead(2+);bis(undec-2-enoate)
CID 87254257
lithium nonadec-2-enoate
CID 139791513
azanium dec-2-enoate
CID 162335967
manganese(2+);bis(undec-2-enoate)
CID 89315247
magnesium bis(dec-2-enoate)
CID 159853408
calcium bis(4-octadecanoyloxy-4-oxobut-2-enoate)
CID 173040647

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;octyltin(3+);propanoate?
The IUPAC name of (Z)-but-2-enedioate;octyltin(3+);propanoate (CID 174453011) is (Z)-but-2-enedioate;octyltin(3+);propanoate.
What is the SMILES notation for (Z)-but-2-enedioate;octyltin(3+);propanoate?
The canonical SMILES for (Z)-but-2-enedioate;octyltin(3+);propanoate is CCC(=O)[O-].CCCCCCCC[Sn+3].O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;octyltin(3+);propanoate?
The InChIKey is OXRLROJTJZOLCM-IUJXYRIYSA-K. The full InChI is InChI=1S/C8H17.C4H4O4.C3H6O2.Sn/c1-3-5-7-8-6-4-2;5-3(6)1-2-4(7)8;1-2-3(4)5;/h1,3-8H2,2H3;1-2H,(H,5,6)(H,7,8);2H2,1H3,(H,4,5);/q;;;+3/p-3/b;2-1-;;.
What are the key properties of (Z)-but-2-enedioate;octyltin(3+);propanoate?
(Z)-but-2-enedioate;octyltin(3+);propanoate has a molecular weight of 419.06 g/mol, XLogP of -0.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;octyltin(3+);propanoate is sourced from PubChem (CID 174453011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).