disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)

C34H54Na2O3 — CID 159141315

IUPACdisodium;2,2-dimethyloxirane;bis(2-nonylphenolate)
SMILESCC1(C)CO1.CCCCCCCCCc1ccccc1[O-].CCCCCCCCCc1ccccc1[O-].[Na+].[Na+]
InChIInChI=1S/2C15H24O.C4H8O.2Na/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-4(2)3-5-4;;/h2*9-10,12-13,16H,2-8,11H2,1H3;3H2,1-2H3;;/q;;;2*+1/p-2
InChIKeyKICYKFIJSVNQHO-UHFFFAOYSA-L
MW556.78 g/mol
LogP2.91
Rot. Bonds16

About disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)

disodium;2,2-dimethyloxirane;bis(2-nonylphenolate) (PubChem CID 159141315) has the molecular formula C34H54Na2O3 and a molecular weight of 556.78 g/mol. Its IUPAC name is disodium;2,2-dimethyloxirane;bis(2-nonylphenolate).

Molecular Properties

Compound Namedisodium;2,2-dimethyloxirane;bis(2-nonylphenolate)
PubChem CID159141315
Molecular FormulaC34H54Na2O3
Molecular Weight556.78 g/mol
Exact Mass556.39
IUPAC Namedisodium;2,2-dimethyloxirane;bis(2-nonylphenolate)
SMILESCC1(C)CO1.CCCCCCCCCc1ccccc1[O-].CCCCCCCCCc1ccccc1[O-].[Na+].[Na+]
InChIInChI=1S/2C15H24O.C4H8O.2Na/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-4(2)3-5-4;;/h2*9-10,12-13,16H,2-8,11H2,1H3;3H2,1-2H3;;/q;;;2*+1/p-2
InChIKeyKICYKFIJSVNQHO-UHFFFAOYSA-L
XLogP2.91
TPSA58.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.78
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)?
The IUPAC name of disodium;2,2-dimethyloxirane;bis(2-nonylphenolate) (CID 159141315) is disodium;2,2-dimethyloxirane;bis(2-nonylphenolate).
What is the SMILES notation for disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)?
The canonical SMILES for disodium;2,2-dimethyloxirane;bis(2-nonylphenolate) is CC1(C)CO1.CCCCCCCCCc1ccccc1[O-].CCCCCCCCCc1ccccc1[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)?
The InChIKey is KICYKFIJSVNQHO-UHFFFAOYSA-L. The full InChI is InChI=1S/2C15H24O.C4H8O.2Na/c2*1-2-3-4-5-6-7-8-11-14-12-9-10-13-15(14)16;1-4(2)3-5-4;;/h2*9-10,12-13,16H,2-8,11H2,1H3;3H2,1-2H3;;/q;;;2*+1/p-2.
What are the key properties of disodium;2,2-dimethyloxirane;bis(2-nonylphenolate)?
disodium;2,2-dimethyloxirane;bis(2-nonylphenolate) has a molecular weight of 556.78 g/mol, XLogP of 2.91, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-dimethyloxirane;bis(2-nonylphenolate) is sourced from PubChem (CID 159141315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).