CID 101318002

C36H64O4Sn — CID 101318002

IUPAC—
SMILESCCCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C17H34O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-2-3-4-9-5-7-10(8-6-9)11(12)13;2*1-3-4-2;/h2-16H2,1H3,(H,18,19);5-8H,2-4H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJWEZXMCBKBQAGJ-UHFFFAOYSA-L
MW679.62 g/mol
LogP8.86
Rot. Bonds21

About CID 101318002

CID 101318002 (PubChem CID 101318002) has the molecular formula C36H64O4Sn and a molecular weight of 679.62 g/mol.

Molecular Properties

Compound NameCID 101318002
PubChem CID101318002
Molecular FormulaC36H64O4Sn
Molecular Weight679.62 g/mol
Exact Mass680.38
IUPAC Name—
SMILESCCCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C17H34O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-2-3-4-9-5-7-10(8-6-9)11(12)13;2*1-3-4-2;/h2-16H2,1H3,(H,18,19);5-8H,2-4H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyJWEZXMCBKBQAGJ-UHFFFAOYSA-L
XLogP8.86
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 101318002?
The IUPAC name of CID 101318002 (CID 101318002) is not available.
What is the SMILES notation for CID 101318002?
The canonical SMILES for CID 101318002 is CCCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccc(C(=O)[O-])cc1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101318002?
The InChIKey is JWEZXMCBKBQAGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H34O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19;1-2-3-4-9-5-7-10(8-6-9)11(12)13;2*1-3-4-2;/h2-16H2,1H3,(H,18,19);5-8H,2-4H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101318002?
CID 101318002 has a molecular weight of 679.62 g/mol, XLogP of 8.86, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101318002 is sourced from PubChem (CID 101318002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).