sodium 2-(16-methylheptadecanoyloxy)propanoate

C21H39NaO4 — CID 23674728

IUPACsodium 2-(16-methylheptadecanoyloxy)propanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C21H40O4.Na/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)25-19(3)21(23)24;/h18-19H,4-17H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyYTPBOLBLCHIPBB-UHFFFAOYSA-M
MW378.53 g/mol
LogP1.79
Rot. Bonds17

About sodium 2-(16-methylheptadecanoyloxy)propanoate

sodium 2-(16-methylheptadecanoyloxy)propanoate (PubChem CID 23674728) has the molecular formula C21H39NaO4 and a molecular weight of 378.53 g/mol. Its IUPAC name is sodium 2-(16-methylheptadecanoyloxy)propanoate.

Molecular Properties

Compound Namesodium 2-(16-methylheptadecanoyloxy)propanoate
PubChem CID23674728
Molecular FormulaC21H39NaO4
Molecular Weight378.53 g/mol
Exact Mass378.27
IUPAC Namesodium 2-(16-methylheptadecanoyloxy)propanoate
SMILESCC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)[O-].[Na+]
InChIInChI=1S/C21H40O4.Na/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)25-19(3)21(23)24;/h18-19H,4-17H2,1-3H3,(H,23,24);/q;+1/p-1
InChIKeyYTPBOLBLCHIPBB-UHFFFAOYSA-M
XLogP1.79
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.53
LogP ≤ 51.79
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-(16-methylheptadecanoyloxy)propanoate?
The IUPAC name of sodium 2-(16-methylheptadecanoyloxy)propanoate (CID 23674728) is sodium 2-(16-methylheptadecanoyloxy)propanoate.
What is the SMILES notation for sodium 2-(16-methylheptadecanoyloxy)propanoate?
The canonical SMILES for sodium 2-(16-methylheptadecanoyloxy)propanoate is CC(C)CCCCCCCCCCCCCCC(=O)OC(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-(16-methylheptadecanoyloxy)propanoate?
The InChIKey is YTPBOLBLCHIPBB-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H40O4.Na/c1-18(2)16-14-12-10-8-6-4-5-7-9-11-13-15-17-20(22)25-19(3)21(23)24;/h18-19H,4-17H2,1-3H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-(16-methylheptadecanoyloxy)propanoate?
sodium 2-(16-methylheptadecanoyloxy)propanoate has a molecular weight of 378.53 g/mol, XLogP of 1.79, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(16-methylheptadecanoyloxy)propanoate is sourced from PubChem (CID 23674728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).