CID 161336394

C18H35O5Sn — CID 161336394

IUPAC—
SMILESCCOOC(=O)C(CC)CCCCCCCC(=O)[O-].CC[Sn+]CC
InChIInChI=1S/C14H26O5.2C2H5.Sn/c1-3-12(14(17)19-18-4-2)10-8-6-5-7-9-11-13(15)16;2*1-2;/h12H,3-11H2,1-2H3,(H,15,16);2*1H2,2H3;/q;;;+1/p-1
InChIKeyVMCADOHONDZECW-UHFFFAOYSA-M
MW450.18 g/mol
LogP3.55
Rot. Bonds14

About CID 161336394

CID 161336394 (PubChem CID 161336394) has the molecular formula C18H35O5Sn and a molecular weight of 450.18 g/mol.

Molecular Properties

Compound NameCID 161336394
PubChem CID161336394
Molecular FormulaC18H35O5Sn
Molecular Weight450.18 g/mol
Exact Mass451.15
IUPAC Name—
SMILESCCOOC(=O)C(CC)CCCCCCCC(=O)[O-].CC[Sn+]CC
InChIInChI=1S/C14H26O5.2C2H5.Sn/c1-3-12(14(17)19-18-4-2)10-8-6-5-7-9-11-13(15)16;2*1-2;/h12H,3-11H2,1-2H3,(H,15,16);2*1H2,2H3;/q;;;+1/p-1
InChIKeyVMCADOHONDZECW-UHFFFAOYSA-M
XLogP3.55
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.18
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 161336394?
The IUPAC name of CID 161336394 (CID 161336394) is not available.
What is the SMILES notation for CID 161336394?
The canonical SMILES for CID 161336394 is CCOOC(=O)C(CC)CCCCCCCC(=O)[O-].CC[Sn+]CC.
What is the InChIKey of CID 161336394?
The InChIKey is VMCADOHONDZECW-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H26O5.2C2H5.Sn/c1-3-12(14(17)19-18-4-2)10-8-6-5-7-9-11-13(15)16;2*1-2;/h12H,3-11H2,1-2H3,(H,15,16);2*1H2,2H3;/q;;;+1/p-1.
What are the key properties of CID 161336394?
CID 161336394 has a molecular weight of 450.18 g/mol, XLogP of 3.55, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161336394 is sourced from PubChem (CID 161336394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).