CID 101317929

C30H52O4Sn — CID 101317929

IUPAC—
SMILESCCCCCCCCCCC(=O)[O-].CCCCc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C11H14O2.C11H22O2.2C4H9.Sn/c1-2-3-5-9-6-4-7-10(8-9)11(12)13;1-2-3-4-5-6-7-8-9-10-11(12)13;2*1-3-4-2;/h4,6-8H,2-3,5H2,1H3,(H,12,13);2-10H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyUNCFBCBCUYVDJY-UHFFFAOYSA-L
MW595.45 g/mol
LogP6.52
Rot. Bonds15

About CID 101317929

CID 101317929 (PubChem CID 101317929) has the molecular formula C30H52O4Sn and a molecular weight of 595.45 g/mol.

Molecular Properties

Compound NameCID 101317929
PubChem CID101317929
Molecular FormulaC30H52O4Sn
Molecular Weight595.45 g/mol
Exact Mass596.29
IUPAC Name—
SMILESCCCCCCCCCCC(=O)[O-].CCCCc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C11H14O2.C11H22O2.2C4H9.Sn/c1-2-3-5-9-6-4-7-10(8-9)11(12)13;1-2-3-4-5-6-7-8-9-10-11(12)13;2*1-3-4-2;/h4,6-8H,2-3,5H2,1H3,(H,12,13);2-10H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyUNCFBCBCUYVDJY-UHFFFAOYSA-L
XLogP6.52
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.45
LogP ≤ 56.52
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 101317929?
The IUPAC name of CID 101317929 (CID 101317929) is not available.
What is the SMILES notation for CID 101317929?
The canonical SMILES for CID 101317929 is CCCCCCCCCCC(=O)[O-].CCCCc1cccc(C(=O)[O-])c1.[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317929?
The InChIKey is UNCFBCBCUYVDJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H14O2.C11H22O2.2C4H9.Sn/c1-2-3-5-9-6-4-7-10(8-9)11(12)13;1-2-3-4-5-6-7-8-9-10-11(12)13;2*1-3-4-2;/h4,6-8H,2-3,5H2,1H3,(H,12,13);2-10H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317929?
CID 101317929 has a molecular weight of 595.45 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317929 is sourced from PubChem (CID 101317929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).