CID 6437035

C26H41O12Sn — CID 6437035

IUPAC—
SMILESC/C=C\C(=O)O.CCCCCCCC[Sn].CCOC(=O)/C=C\C(=O)O.CCOC(=O)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H10O6.C8H17.C6H8O4.C4H6O2.Sn/c1-2-13-8(12)5-14-7(11)4-3-6(9)10;1-3-5-7-8-6-4-2;1-2-10-6(9)4-3-5(7)8;1-2-3-4(5)6;/h3-4H,2,5H2,1H3,(H,9,10);1,3-8H2,2H3;3-4H,2H2,1H3,(H,7,8);2-3H,1H3,(H,5,6);/b4-3-;;4-3-;3-2-;
InChIKeyGRXUAKFNIHFSQZ-JUJCZXNKSA-N
MW664.31 g/mol
LogP3.50
Rot. Bonds15

About CID 6437035

CID 6437035 (PubChem CID 6437035) has the molecular formula C26H41O12Sn and a molecular weight of 664.31 g/mol.

Molecular Properties

Compound NameCID 6437035
PubChem CID6437035
Molecular FormulaC26H41O12Sn
Molecular Weight664.31 g/mol
Exact Mass665.16
IUPAC Name—
SMILESC/C=C\C(=O)O.CCCCCCCC[Sn].CCOC(=O)/C=C\C(=O)O.CCOC(=O)COC(=O)/C=C\C(=O)O
InChIInChI=1S/C8H10O6.C8H17.C6H8O4.C4H6O2.Sn/c1-2-13-8(12)5-14-7(11)4-3-6(9)10;1-3-5-7-8-6-4-2;1-2-10-6(9)4-3-5(7)8;1-2-3-4(5)6;/h3-4H,2,5H2,1H3,(H,9,10);1,3-8H2,2H3;3-4H,2H2,1H3,(H,7,8);2-3H,1H3,(H,5,6);/b4-3-;;4-3-;3-2-;
InChIKeyGRXUAKFNIHFSQZ-JUJCZXNKSA-N
XLogP3.50
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.31
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 6437035?
The IUPAC name of CID 6437035 (CID 6437035) is not available.
What is the SMILES notation for CID 6437035?
The canonical SMILES for CID 6437035 is C/C=C\C(=O)O.CCCCCCCC[Sn].CCOC(=O)/C=C\C(=O)O.CCOC(=O)COC(=O)/C=C\C(=O)O.
What is the InChIKey of CID 6437035?
The InChIKey is GRXUAKFNIHFSQZ-JUJCZXNKSA-N. The full InChI is InChI=1S/C8H10O6.C8H17.C6H8O4.C4H6O2.Sn/c1-2-13-8(12)5-14-7(11)4-3-6(9)10;1-3-5-7-8-6-4-2;1-2-10-6(9)4-3-5(7)8;1-2-3-4(5)6;/h3-4H,2,5H2,1H3,(H,9,10);1,3-8H2,2H3;3-4H,2H2,1H3,(H,7,8);2-3H,1H3,(H,5,6);/b4-3-;;4-3-;3-2-;.
What are the key properties of CID 6437035?
CID 6437035 has a molecular weight of 664.31 g/mol, XLogP of 3.50, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6437035 is sourced from PubChem (CID 6437035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).