CID 101317976

C34H60O4Sn — CID 101317976

IUPAC—
SMILESCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C15H30O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-2-3-6-9-7-4-5-8-10(9)11(12)13;2*1-3-4-2;/h2-14H2,1H3,(H,16,17);4-5,7-8H,2-3,6H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPZDACNKXZOFAPY-UHFFFAOYSA-L
MW651.56 g/mol
LogP8.08
Rot. Bonds19

About CID 101317976

CID 101317976 (PubChem CID 101317976) has the molecular formula C34H60O4Sn and a molecular weight of 651.56 g/mol.

Molecular Properties

Compound NameCID 101317976
PubChem CID101317976
Molecular FormulaC34H60O4Sn
Molecular Weight651.56 g/mol
Exact Mass652.35
IUPAC Name—
SMILESCCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2]
InChIInChI=1S/C15H30O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-2-3-6-9-7-4-5-8-10(9)11(12)13;2*1-3-4-2;/h2-14H2,1H3,(H,16,17);4-5,7-8H,2-3,6H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2
InChIKeyPZDACNKXZOFAPY-UHFFFAOYSA-L
XLogP8.08
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.56
LogP ≤ 58.08
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 101317976?
The IUPAC name of CID 101317976 (CID 101317976) is not available.
What is the SMILES notation for CID 101317976?
The canonical SMILES for CID 101317976 is CCCCCCCCCCCCCCC(=O)[O-].CCCCc1ccccc1C(=O)[O-].[CH2]CCC.[CH2]CCC.[Sn+2].
What is the InChIKey of CID 101317976?
The InChIKey is PZDACNKXZOFAPY-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H30O2.C11H14O2.2C4H9.Sn/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17;1-2-3-6-9-7-4-5-8-10(9)11(12)13;2*1-3-4-2;/h2-14H2,1H3,(H,16,17);4-5,7-8H,2-3,6H2,1H3,(H,12,13);2*1,3-4H2,2H3;/q;;;;+2/p-2.
What are the key properties of CID 101317976?
CID 101317976 has a molecular weight of 651.56 g/mol, XLogP of 8.08, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101317976 is sourced from PubChem (CID 101317976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).