sodium 2-dodecanoyloxypropanoate

C15H27NaO4 — CID 23664991

IUPACsodium 2-dodecanoyloxypropanoate
SMILESCCCCCCCCCCCC(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H28O4.Na/c1-3-4-5-6-7-8-9-10-11-12-14(16)19-13(2)15(17)18;/h13H,3-12H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyLTNJYGRCMNQPFQ-UHFFFAOYSA-M
MW294.37 g/mol
LogP-0.41
Rot. Bonds12

About sodium 2-dodecanoyloxypropanoate

sodium 2-dodecanoyloxypropanoate (PubChem CID 23664991) has the molecular formula C15H27NaO4 and a molecular weight of 294.37 g/mol. Its IUPAC name is sodium 2-dodecanoyloxypropanoate.

Molecular Properties

Compound Namesodium 2-dodecanoyloxypropanoate
PubChem CID23664991
Molecular FormulaC15H27NaO4
Molecular Weight294.37 g/mol
Exact Mass294.18
IUPAC Namesodium 2-dodecanoyloxypropanoate
SMILESCCCCCCCCCCCC(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C15H28O4.Na/c1-3-4-5-6-7-8-9-10-11-12-14(16)19-13(2)15(17)18;/h13H,3-12H2,1-2H3,(H,17,18);/q;+1/p-1
InChIKeyLTNJYGRCMNQPFQ-UHFFFAOYSA-M
XLogP-0.41
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 2-dodecanoyloxypropanoate?
The IUPAC name of sodium 2-dodecanoyloxypropanoate (CID 23664991) is sodium 2-dodecanoyloxypropanoate.
What is the SMILES notation for sodium 2-dodecanoyloxypropanoate?
The canonical SMILES for sodium 2-dodecanoyloxypropanoate is CCCCCCCCCCCC(=O)OC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-dodecanoyloxypropanoate?
The InChIKey is LTNJYGRCMNQPFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H28O4.Na/c1-3-4-5-6-7-8-9-10-11-12-14(16)19-13(2)15(17)18;/h13H,3-12H2,1-2H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-dodecanoyloxypropanoate?
sodium 2-dodecanoyloxypropanoate has a molecular weight of 294.37 g/mol, XLogP of -0.41, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-dodecanoyloxypropanoate is sourced from PubChem (CID 23664991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).