sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate

C18H31NaO6 — CID 23674328

IUPACsodium 2-(2-dodecanoyloxypropanoyloxy)propanoate
SMILESCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H32O6.Na/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21;/h14-15H,4-13H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyNTYZDAJPNNBYED-UHFFFAOYSA-M
MW366.43 g/mol
LogP-0.48
Rot. Bonds14

About sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate

sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate (PubChem CID 23674328) has the molecular formula C18H31NaO6 and a molecular weight of 366.43 g/mol. Its IUPAC name is sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate.

Molecular Properties

Compound Namesodium 2-(2-dodecanoyloxypropanoyloxy)propanoate
PubChem CID23674328
Molecular FormulaC18H31NaO6
Molecular Weight366.43 g/mol
Exact Mass366.20
IUPAC Namesodium 2-(2-dodecanoyloxypropanoyloxy)propanoate
SMILESCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H32O6.Na/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21;/h14-15H,4-13H2,1-3H3,(H,20,21);/q;+1/p-1
InChIKeyNTYZDAJPNNBYED-UHFFFAOYSA-M
XLogP-0.48
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-dodecanoyloxypropanoyloxy)propanoate?
The IUPAC name of sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate (CID 23674328) is sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate.
What is the SMILES notation for sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate?
The canonical SMILES for sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate is CCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate?
The InChIKey is NTYZDAJPNNBYED-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H32O6.Na/c1-4-5-6-7-8-9-10-11-12-13-16(19)23-15(3)18(22)24-14(2)17(20)21;/h14-15H,4-13H2,1-3H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate?
sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate has a molecular weight of 366.43 g/mol, XLogP of -0.48, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(2-dodecanoyloxypropanoyloxy)propanoate is sourced from PubChem (CID 23674328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).