CID 170843168

C28H44O8Sn — CID 170843168

IUPAC—
SMILES[CH2]CCC.[CH2]CCC.[O]C(=O)/C=C\C(=O)OC1CCCCC1.[O]C(=O)/C=C\C(=O)OC1CCCCC1.[Sn]
InChIInChI=1S/2C10H13O4.2C4H9.Sn/c2*11-9(12)6-7-10(13)14-8-4-2-1-3-5-8;2*1-3-4-2;/h2*6-8H,1-5H2;2*1,3-4H2,2H3;/b2*7-6-;;;
InChIKeyCEOTVRLCSQRKSK-KUAKSMGGSA-N
MW627.36 g/mol
LogP5.61
Rot. Bonds8

About CID 170843168

CID 170843168 (PubChem CID 170843168) has the molecular formula C28H44O8Sn and a molecular weight of 627.36 g/mol.

Molecular Properties

Compound NameCID 170843168
PubChem CID170843168
Molecular FormulaC28H44O8Sn
Molecular Weight627.36 g/mol
Exact Mass628.21
IUPAC Name—
SMILES[CH2]CCC.[CH2]CCC.[O]C(=O)/C=C\C(=O)OC1CCCCC1.[O]C(=O)/C=C\C(=O)OC1CCCCC1.[Sn]
InChIInChI=1S/2C10H13O4.2C4H9.Sn/c2*11-9(12)6-7-10(13)14-8-4-2-1-3-5-8;2*1-3-4-2;/h2*6-8H,1-5H2;2*1,3-4H2,2H3;/b2*7-6-;;;
InChIKeyCEOTVRLCSQRKSK-KUAKSMGGSA-N
XLogP5.61
TPSA126.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.36
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 170843168?
The IUPAC name of CID 170843168 (CID 170843168) is not available.
What is the SMILES notation for CID 170843168?
The canonical SMILES for CID 170843168 is [CH2]CCC.[CH2]CCC.[O]C(=O)/C=C\C(=O)OC1CCCCC1.[O]C(=O)/C=C\C(=O)OC1CCCCC1.[Sn].
What is the InChIKey of CID 170843168?
The InChIKey is CEOTVRLCSQRKSK-KUAKSMGGSA-N. The full InChI is InChI=1S/2C10H13O4.2C4H9.Sn/c2*11-9(12)6-7-10(13)14-8-4-2-1-3-5-8;2*1-3-4-2;/h2*6-8H,1-5H2;2*1,3-4H2,2H3;/b2*7-6-;;;.
What are the key properties of CID 170843168?
CID 170843168 has a molecular weight of 627.36 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170843168 is sourced from PubChem (CID 170843168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).