CID 6328545

C28H58O4Sn2 — CID 6328545

IUPAC—
SMILESCCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.6C4H9.2Sn/c5-3(6)1-2-4(7)8;6*1-3-4-2;;/h1-2H,(H,5,6)(H,7,8);6*1,3-4H2,2H3;;
InChIKeyWJLFQFMQTHBBIA-UHFFFAOYSA-N
MW696.19 g/mol
LogP9.47
Rot. Bonds20

About CID 6328545

CID 6328545 (PubChem CID 6328545) has the molecular formula C28H58O4Sn2 and a molecular weight of 696.19 g/mol.

Molecular Properties

Compound NameCID 6328545
PubChem CID6328545
Molecular FormulaC28H58O4Sn2
Molecular Weight696.19 g/mol
Exact Mass698.24
IUPAC Name—
SMILESCCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.O=C(O)C=CC(=O)O
InChIInChI=1S/C4H4O4.6C4H9.2Sn/c5-3(6)1-2-4(7)8;6*1-3-4-2;;/h1-2H,(H,5,6)(H,7,8);6*1,3-4H2,2H3;;
InChIKeyWJLFQFMQTHBBIA-UHFFFAOYSA-N
XLogP9.47
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.19
LogP ≤ 59.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 11237124
CID 11237124
but-2-enedioic acid;undecane
CID 157202832
CID 6338091
CID 6338091
bis(butan-1-amine);(E)-but-2-enedioic acid
CID 173276873
butan-1-amine;(Z)-but-2-enedioic acid
CID 173351096
CID 173282826
CID 173282826
(Z)-but-2-enedioic acid;bis(N,N-dibutylbutan-1-amine)
CID 173189126
(Z)-but-2-enedioic acid;hex-1-ene
CID 88803963
(E)-but-2-enedioic acid;gold(1+);octadecane
CID 162691149
but-2-enoic acid;tetracosane
CID 159276528
CID 6327904
CID 6327904
(Z)-but-2-enedioic acid;dibutyltin;hydron
CID 175099515

Frequently Asked Questions

What is the IUPAC name of CID 6328545?
The IUPAC name of CID 6328545 (CID 6328545) is not available.
What is the SMILES notation for CID 6328545?
The canonical SMILES for CID 6328545 is CCCC[Sn](CCCC)CCCC.CCCC[Sn](CCCC)CCCC.O=C(O)C=CC(=O)O.
What is the InChIKey of CID 6328545?
The InChIKey is WJLFQFMQTHBBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O4.6C4H9.2Sn/c5-3(6)1-2-4(7)8;6*1-3-4-2;;/h1-2H,(H,5,6)(H,7,8);6*1,3-4H2,2H3;;.
What are the key properties of CID 6328545?
CID 6328545 has a molecular weight of 696.19 g/mol, XLogP of 9.47, 20 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6328545 is sourced from PubChem (CID 6328545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).