5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin

C22H42O3Sn — CID 141455613

IUPAC5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]/C(=C\C(=O)OCC)C(O)CCC
InChIInChI=1S/C13H27.C9H15O3.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-5-8(10)6-7-9(11)12-4-2;/h4-12H2,1-3H3;7-8,10H,3-5H2,1-2H3;
InChIKeyIMMNZMUJDRLFRS-UHFFFAOYSA-N
MW473.29 g/mol
LogP6.03
Rot. Bonds16

About 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin

5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin (PubChem CID 141455613) has the molecular formula C22H42O3Sn and a molecular weight of 473.29 g/mol. Its IUPAC name is 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin
PubChem CID141455613
Molecular FormulaC22H42O3Sn
Molecular Weight473.29 g/mol
Exact Mass474.22
IUPAC Name5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin
SMILESCCCCC(CCCC)(CCCC)[Sn]/C(=C\C(=O)OCC)C(O)CCC
InChIInChI=1S/C13H27.C9H15O3.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-5-8(10)6-7-9(11)12-4-2;/h4-12H2,1-3H3;7-8,10H,3-5H2,1-2H3;
InChIKeyIMMNZMUJDRLFRS-UHFFFAOYSA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.29
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-3-(1-hydroxybutyl)tridec-2-enoate
CID 10086902
ethyl 3-(1-hydroxybutyl)tridec-2-enoate
CID 10348526
ethyl 3,11-dihydroxytetradec-2-enoate
CID 146242224
ethyl 3-pentyloct-2-enoate
CID 13147032
ethyl 3,4-dimethylhept-2-enoate
CID 123957528
ethyl 2-hydroxyheptanoate
CID 12743783
ethyl 3-decyltridec-2-enoate
CID 170650468
ethyl (2S)-2-hydroxytetracosanoate
CID 98049873
1-O-ethyl 4-O-(1,5,5,5-tetrahydroxypentyl) (Z)-but-2-enedioate
CID 150517152
ethyl 3-ethyl-3-hydroxy-2-propylheptanoate
CID 83043578
ethyl (Z,5R)-3-amino-5-methyloct-2-enoate
CID 56839612
tetraethyl (E)-dec-5-ene-1,1,10,10-tetracarboxylate
CID 135011026

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin?
The IUPAC name of 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin (CID 141455613) is 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin.
What is the SMILES notation for 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin?
The canonical SMILES for 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin is CCCCC(CCCC)(CCCC)[Sn]/C(=C\C(=O)OCC)C(O)CCC.
What is the InChIKey of 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin?
The InChIKey is IMMNZMUJDRLFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27.C9H15O3.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-3-5-8(10)6-7-9(11)12-4-2;/h4-12H2,1-3H3;7-8,10H,3-5H2,1-2H3;.
What are the key properties of 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin?
5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin has a molecular weight of 473.29 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-[(Z)-1-ethoxy-4-hydroxy-1-oxohept-2-en-3-yl]tin is sourced from PubChem (CID 141455613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).