1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate

C17H30O4Sn — CID 163474543

IUPAC1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate
SMILESCCCC[SnH](CCCC)OC(=O)C1CCCC=C1C(=O)OC
InChIInChI=1S/C9H12O4.2C4H9.Sn.H/c1-13-9(12)7-5-3-2-4-6(7)8(10)11;2*1-3-4-2;;/h5-6H,2-4H2,1H3,(H,10,11);2*1,3-4H2,2H3;;/q;;;+1;/p-1
InChIKeyBZJGCALQPSQMNY-UHFFFAOYSA-M
MW417.13 g/mol
LogP3.75
Rot. Bonds9

About 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate

1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate (PubChem CID 163474543) has the molecular formula C17H30O4Sn and a molecular weight of 417.13 g/mol. Its IUPAC name is 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate
PubChem CID163474543
Molecular FormulaC17H30O4Sn
Molecular Weight417.13 g/mol
Exact Mass418.12
IUPAC Name1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate
SMILESCCCC[SnH](CCCC)OC(=O)C1CCCC=C1C(=O)OC
InChIInChI=1S/C9H12O4.2C4H9.Sn.H/c1-13-9(12)7-5-3-2-4-6(7)8(10)11;2*1-3-4-2;;/h5-6H,2-4H2,1H3,(H,10,11);2*1,3-4H2,2H3;;/q;;;+1;/p-1
InChIKeyBZJGCALQPSQMNY-UHFFFAOYSA-M
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.13
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate?
The IUPAC name of 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate (CID 163474543) is 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate?
The canonical SMILES for 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate is CCCC[SnH](CCCC)OC(=O)C1CCCC=C1C(=O)OC.
What is the InChIKey of 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate?
The InChIKey is BZJGCALQPSQMNY-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H12O4.2C4H9.Sn.H/c1-13-9(12)7-5-3-2-4-6(7)8(10)11;2*1-3-4-2;;/h5-6H,2-4H2,1H3,(H,10,11);2*1,3-4H2,2H3;;/q;;;+1;/p-1.
What are the key properties of 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate?
1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate has a molecular weight of 417.13 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-dibutylstannyl 2-O-methyl cyclohex-2-ene-1,2-dicarboxylate is sourced from PubChem (CID 163474543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).