trisodium;octadecanoate;carbonate

C19H35Na3O5 — CID 162024794

IUPACtrisodium;octadecanoate;carbonate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H36O2.CH2O3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;;;/h2-17H2,1H3,(H,19,20);(H2,2,3,4);;;/q;;3*+1/p-3
InChIKeyYVFPOTYWLKYDNH-UHFFFAOYSA-K
MW412.45 g/mol
LogP-6.44
Rot. Bonds16

About trisodium;octadecanoate;carbonate

trisodium;octadecanoate;carbonate (PubChem CID 162024794) has the molecular formula C19H35Na3O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is trisodium;octadecanoate;carbonate.

Molecular Properties

Compound Nametrisodium;octadecanoate;carbonate
PubChem CID162024794
Molecular FormulaC19H35Na3O5
Molecular Weight412.45 g/mol
Exact Mass412.22
IUPAC Nametrisodium;octadecanoate;carbonate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C18H36O2.CH2O3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;;;/h2-17H2,1H3,(H,19,20);(H2,2,3,4);;;/q;;3*+1/p-3
InChIKeyYVFPOTYWLKYDNH-UHFFFAOYSA-K
XLogP-6.44
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 5-6.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
sodium;azane;dodecanoate
CID 23690680
sodium;carbane;octanoate
CID 88711912
trizinc;bis(octadecanoate);dicarbonate
CID 173241774
lithium;sodium;bis(octadecanoate)
CID 159275770
disodium;hexadecanoate;hydride
CID 175497394
potassium;sodium;bis(tetradecanoate)
CID 158769581
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709

Frequently Asked Questions

What is the IUPAC name of trisodium;octadecanoate;carbonate?
The IUPAC name of trisodium;octadecanoate;carbonate (CID 162024794) is trisodium;octadecanoate;carbonate.
What is the SMILES notation for trisodium;octadecanoate;carbonate?
The canonical SMILES for trisodium;octadecanoate;carbonate is CCCCCCCCCCCCCCCCCC(=O)[O-].O=C([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;octadecanoate;carbonate?
The InChIKey is YVFPOTYWLKYDNH-UHFFFAOYSA-K. The full InChI is InChI=1S/C18H36O2.CH2O3.3Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;;;/h2-17H2,1H3,(H,19,20);(H2,2,3,4);;;/q;;3*+1/p-3.
What are the key properties of trisodium;octadecanoate;carbonate?
trisodium;octadecanoate;carbonate has a molecular weight of 412.45 g/mol, XLogP of -6.44, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;octadecanoate;carbonate is sourced from PubChem (CID 162024794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).