trioctylstannyl naphthalene-1-carboxylate

C35H58O2Sn — CID 140558315

IUPACtrioctylstannyl naphthalene-1-carboxylate
SMILESCCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C11H8O2.3C8H17.Sn/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;3*1-3-5-7-8-6-4-2;/h1-7H,(H,12,13);3*1,3-8H2,2H3;/q;;;;+1/p-1
InChIKeyVMENROYJEWJMFS-UHFFFAOYSA-M
MW629.56 g/mol
LogP12.02
Rot. Bonds23

About trioctylstannyl naphthalene-1-carboxylate

trioctylstannyl naphthalene-1-carboxylate (PubChem CID 140558315) has the molecular formula C35H58O2Sn and a molecular weight of 629.56 g/mol. Its IUPAC name is trioctylstannyl naphthalene-1-carboxylate.

Molecular Properties

Compound Nametrioctylstannyl naphthalene-1-carboxylate
PubChem CID140558315
Molecular FormulaC35H58O2Sn
Molecular Weight629.56 g/mol
Exact Mass630.35
IUPAC Nametrioctylstannyl naphthalene-1-carboxylate
SMILESCCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)c1cccc2ccccc12
InChIInChI=1S/C11H8O2.3C8H17.Sn/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;3*1-3-5-7-8-6-4-2;/h1-7H,(H,12,13);3*1,3-8H2,2H3;/q;;;;+1/p-1
InChIKeyVMENROYJEWJMFS-UHFFFAOYSA-M
XLogP12.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.56
LogP ≤ 512.02
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

azane;dodecyl naphthalene-1-carboxylate
CID 172795658
CID 87547909
CID 87547909
octan-2-yl naphthalene-1-carboxylate
CID 152706157
1-naphthalen-1-yldodecan-1-one
CID 3424169
2-methyl-1-naphthalen-1-yldecan-1-one
CID 90112033
(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
CID 138503843
tris(naphthalene-1-carboxylate);octyltin(3+)
CID 159919940
N-dodecylnaphthalene-1-carboxamide
CID 4278758
dioctyl benzene-1,2-dicarboxylate;naphthalen-1-ol
CID 174622604
propyl naphthalene-1-carboperoxoate
CID 154240919
methyl naphthalene-1-carboxylate;dihydrochloride
CID 141115110
[dibutyl-(2,3-dimethylbenzoyl)oxystannyl] 2,3-dimethylbenzoate
CID 139672402

Frequently Asked Questions

What is the IUPAC name of trioctylstannyl naphthalene-1-carboxylate?
The IUPAC name of trioctylstannyl naphthalene-1-carboxylate (CID 140558315) is trioctylstannyl naphthalene-1-carboxylate.
What is the SMILES notation for trioctylstannyl naphthalene-1-carboxylate?
The canonical SMILES for trioctylstannyl naphthalene-1-carboxylate is CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)OC(=O)c1cccc2ccccc12.
What is the InChIKey of trioctylstannyl naphthalene-1-carboxylate?
The InChIKey is VMENROYJEWJMFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8O2.3C8H17.Sn/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;3*1-3-5-7-8-6-4-2;/h1-7H,(H,12,13);3*1,3-8H2,2H3;/q;;;;+1/p-1.
What are the key properties of trioctylstannyl naphthalene-1-carboxylate?
trioctylstannyl naphthalene-1-carboxylate has a molecular weight of 629.56 g/mol, XLogP of 12.02, 23 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trioctylstannyl naphthalene-1-carboxylate is sourced from PubChem (CID 140558315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).