5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid

C20H38O4Sn — CID 173358410

IUPAC5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid
SMILESCCCC[Sn](C=CC(O)CC(=O)C(C)C(=O)O)(CCCC)CCCC
InChIInChI=1S/C8H11O4.3C4H9.Sn/c1-3-6(9)4-7(10)5(2)8(11)12;3*1-3-4-2;/h1,3,5-6,9H,4H2,2H3,(H,11,12);3*1,3-4H2,2H3;
InChIKeyQEMUWSMIALIROQ-UHFFFAOYSA-N
MW461.23 g/mol
LogP4.97
Rot. Bonds15

About 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid

5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid (PubChem CID 173358410) has the molecular formula C20H38O4Sn and a molecular weight of 461.23 g/mol. Its IUPAC name is 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid.

Molecular Properties

Compound Name5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid
PubChem CID173358410
Molecular FormulaC20H38O4Sn
Molecular Weight461.23 g/mol
Exact Mass462.18
IUPAC Name5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid
SMILESCCCC[Sn](C=CC(O)CC(=O)C(C)C(=O)O)(CCCC)CCCC
InChIInChI=1S/C8H11O4.3C4H9.Sn/c1-3-6(9)4-7(10)5(2)8(11)12;3*1-3-4-2;/h1,3,5-6,9H,4H2,2H3,(H,11,12);3*1,3-4H2,2H3;
InChIKeyQEMUWSMIALIROQ-UHFFFAOYSA-N
XLogP4.97
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid?
The IUPAC name of 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid (CID 173358410) is 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid.
What is the SMILES notation for 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid?
The canonical SMILES for 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid is CCCC[Sn](C=CC(O)CC(=O)C(C)C(=O)O)(CCCC)CCCC.
What is the InChIKey of 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid?
The InChIKey is QEMUWSMIALIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O4.3C4H9.Sn/c1-3-6(9)4-7(10)5(2)8(11)12;3*1-3-4-2;/h1,3,5-6,9H,4H2,2H3,(H,11,12);3*1,3-4H2,2H3;.
What are the key properties of 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid?
5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid has a molecular weight of 461.23 g/mol, XLogP of 4.97, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methyl-3-oxo-7-tributylstannylhept-6-enoic acid is sourced from PubChem (CID 173358410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).