bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane

C40H68O2Sn — CID 67502905

IUPACbis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane
SMILESCCCCCCCC[Sn](CCCCCCCC)(Oc1ccc(C)c(CC)c1CCC)Oc1ccc(C)c(CC)c1CCC
InChIInChI=1S/2C12H18O.2C8H17.Sn/c2*1-4-6-11-10(5-2)9(3)7-8-12(11)13;2*1-3-5-7-8-6-4-2;/h2*7-8,13H,4-6H2,1-3H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyAMEIHHUIWVXLFR-UHFFFAOYSA-L
MW699.69 g/mol
LogP12.95
Rot. Bonds24

About bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane

bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane (PubChem CID 67502905) has the molecular formula C40H68O2Sn and a molecular weight of 699.69 g/mol. Its IUPAC name is bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane.

Molecular Properties

Compound Namebis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane
PubChem CID67502905
Molecular FormulaC40H68O2Sn
Molecular Weight699.69 g/mol
Exact Mass700.42
IUPAC Namebis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane
SMILESCCCCCCCC[Sn](CCCCCCCC)(Oc1ccc(C)c(CC)c1CCC)Oc1ccc(C)c(CC)c1CCC
InChIInChI=1S/2C12H18O.2C8H17.Sn/c2*1-4-6-11-10(5-2)9(3)7-8-12(11)13;2*1-3-5-7-8-6-4-2;/h2*7-8,13H,4-6H2,1-3H3;2*1,3-8H2,2H3;/q;;;;+2/p-2
InChIKeyAMEIHHUIWVXLFR-UHFFFAOYSA-L
XLogP12.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.69
LogP ≤ 512.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethyl-3-methylphenoxy)-dioctylstannane
CID 67501334
(3-methyl-2-propylphenoxy)-[(3-methyl-2-propylphenoxy)-dioctylstannyl]oxy-dioctylstannane
CID 87424027
bis(2,3-dipropylphenoxy)-dioctylstannane
CID 67501649
dibutyl-[dibutyl-(3-methyl-2-pentylphenoxy)stannyl]oxy-(3-methyl-2-pentylphenoxy)stannane
CID 67501542
bis(2-ethylphenoxy)-dioctylstannane
CID 67502723
dibutyl-[dibutyl-(3-ethyl-2-methyl-4-propylphenoxy)stannyl]oxy-(3-ethyl-2-methyl-4-propylphenoxy)stannane
CID 67502370
bis(2-butylphenoxy)-dioctylstannane
CID 67503102
bis(2-hexylphenoxy)-dioctylstannane
CID 16703988
3-ethyl-4-methyl-2-nonylphenol
CID 66865942
dibutyl-[dibutyl-(2,3-dipropylphenoxy)stannyl]oxy-(2,3-dipropylphenoxy)stannane
CID 67502677
2-heptyl-4-methyl-3-propylphenol
CID 66865859
2-hexyl-1,3-dimethoxy-4-methylbenzene
CID 524849

Frequently Asked Questions

What is the IUPAC name of bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane?
The IUPAC name of bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane (CID 67502905) is bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane.
What is the SMILES notation for bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane?
The canonical SMILES for bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane is CCCCCCCC[Sn](CCCCCCCC)(Oc1ccc(C)c(CC)c1CCC)Oc1ccc(C)c(CC)c1CCC.
What is the InChIKey of bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane?
The InChIKey is AMEIHHUIWVXLFR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C12H18O.2C8H17.Sn/c2*1-4-6-11-10(5-2)9(3)7-8-12(11)13;2*1-3-5-7-8-6-4-2;/h2*7-8,13H,4-6H2,1-3H3;2*1,3-8H2,2H3;/q;;;;+2/p-2.
What are the key properties of bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane?
bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane has a molecular weight of 699.69 g/mol, XLogP of 12.95, 24 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-ethyl-4-methyl-2-propylphenoxy)-dioctylstannane is sourced from PubChem (CID 67502905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).