CID 170839686

C48H88O8Sn — CID 170839686

IUPAC—
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C([O])=O.CCCCCCCCCCCCCCCCOC(=O)/C=C\C([O])=O.[CH2]CCC.[CH2]CCC.[Sn]
InChIInChI=1S/2C20H35O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2*1-3-4-2;/h2*16-17H,2-15,18H2,1H3;2*1,3-4H2,2H3;/b2*17-16-;;;
InChIKeyJGGOVYLDWMYKMM-UWBIUZGUSA-N
MW911.93 g/mol
LogP13.91
Rot. Bonds36

About CID 170839686

CID 170839686 (PubChem CID 170839686) has the molecular formula C48H88O8Sn and a molecular weight of 911.93 g/mol.

Molecular Properties

Compound NameCID 170839686
PubChem CID170839686
Molecular FormulaC48H88O8Sn
Molecular Weight911.93 g/mol
Exact Mass912.55
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCOC(=O)/C=C\C([O])=O.CCCCCCCCCCCCCCCCOC(=O)/C=C\C([O])=O.[CH2]CCC.[CH2]CCC.[Sn]
InChIInChI=1S/2C20H35O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2*1-3-4-2;/h2*16-17H,2-15,18H2,1H3;2*1,3-4H2,2H3;/b2*17-16-;;;
InChIKeyJGGOVYLDWMYKMM-UWBIUZGUSA-N
XLogP13.91
TPSA126.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.93
LogP ≤ 513.91
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'}

Analyze CID 170839686 with MolForge

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

Launch Full Analysis

Related Compounds

CID 170852006
CID 170852006
diheptyl but-2-enedioate;ethene
CID 173308008
didodecyl (Z)-but-2-enedioate
CID 5354846
4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
potassium 4-hexadecoxy-4-oxobut-2-enoate
CID 74085078

Frequently Asked Questions

What is the IUPAC name of CID 170839686?
The IUPAC name of CID 170839686 (CID 170839686) is not available.
What is the SMILES notation for CID 170839686?
The canonical SMILES for CID 170839686 is CCCCCCCCCCCCCCCCOC(=O)/C=C\C([O])=O.CCCCCCCCCCCCCCCCOC(=O)/C=C\C([O])=O.[CH2]CCC.[CH2]CCC.[Sn].
What is the InChIKey of CID 170839686?
The InChIKey is JGGOVYLDWMYKMM-UWBIUZGUSA-N. The full InChI is InChI=1S/2C20H35O4.2C4H9.Sn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;2*1-3-4-2;/h2*16-17H,2-15,18H2,1H3;2*1,3-4H2,2H3;/b2*17-16-;;;.
What are the key properties of CID 170839686?
CID 170839686 has a molecular weight of 911.93 g/mol, XLogP of 13.91, 36 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170839686 is sourced from PubChem (CID 170839686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).