5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin

C22H36O2Sn — CID 141056830

IUPAC5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H27.C9H9O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-11-9(10)8-6-4-3-5-7-8;/h4-12H2,1-3H3;4-7H,2H2,1H3;
InChIKeySWYUECUENHVUSB-UHFFFAOYSA-N
MW451.24 g/mol
LogP5.92
Rot. Bonds13

About 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin

5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin (PubChem CID 141056830) has the molecular formula C22H36O2Sn and a molecular weight of 451.24 g/mol. Its IUPAC name is 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin.

Molecular Properties

Compound Name5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin
PubChem CID141056830
Molecular FormulaC22H36O2Sn
Molecular Weight451.24 g/mol
Exact Mass452.17
IUPAC Name5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin
SMILESCCCCC(CCCC)(CCCC)[Sn]c1ccc(C(=O)OCC)cc1
InChIInChI=1S/C13H27.C9H9O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-11-9(10)8-6-4-3-5-7-8;/h4-12H2,1-3H3;4-7H,2H2,1H3;
InChIKeySWYUECUENHVUSB-UHFFFAOYSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.24
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-butylnonan-5-yl-[4-(5-butylnonan-5-yl-λ2-stannanyl)phenyl]tin
CID 141310885
ethyl 4-octylbenzoate
CID 19591720
ethyl 4-(4,4-dimethylpentyl)benzoate
CID 59479842
ethyl 4-[1-(4-bromophenyl)-1-hydroxyheptyl]benzoate
CID 67341340
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-(4-heptylphenyl)benzoate
CID 146004855
5-butylnonan-5-yl-(3-ethoxycarbonyl-1H-pyrazol-5-yl)tin
CID 141081798
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-(1,1-dihydroxypropyl)benzoate
CID 23448643
ethyl 4-aminobenzoate
CID 2337
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin?
The IUPAC name of 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin (CID 141056830) is 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin.
What is the SMILES notation for 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin?
The canonical SMILES for 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin is CCCCC(CCCC)(CCCC)[Sn]c1ccc(C(=O)OCC)cc1.
What is the InChIKey of 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin?
The InChIKey is SWYUECUENHVUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27.C9H9O2.Sn/c1-4-7-10-13(11-8-5-2)12-9-6-3;1-2-11-9(10)8-6-4-3-5-7-8;/h4-12H2,1-3H3;4-7H,2H2,1H3;.
What are the key properties of 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin?
5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin has a molecular weight of 451.24 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylnonan-5-yl-(4-ethoxycarbonylphenyl)tin is sourced from PubChem (CID 141056830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).