sodium 3-oxooctadecanoate

C18H33NaO3 — CID 155047798

IUPACsodium 3-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21;/h2-16H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyWLQDQYQOMDUCLF-UHFFFAOYSA-M
MW320.45 g/mol
LogP1.18
Rot. Bonds16

About sodium 3-oxooctadecanoate

sodium 3-oxooctadecanoate (PubChem CID 155047798) has the molecular formula C18H33NaO3 and a molecular weight of 320.45 g/mol. Its IUPAC name is sodium 3-oxooctadecanoate.

Molecular Properties

Compound Namesodium 3-oxooctadecanoate
PubChem CID155047798
Molecular FormulaC18H33NaO3
Molecular Weight320.45 g/mol
Exact Mass320.23
IUPAC Namesodium 3-oxooctadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)CC(=O)[O-].[Na+]
InChIInChI=1S/C18H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21;/h2-16H2,1H3,(H,20,21);/q;+1/p-1
InChIKeyWLQDQYQOMDUCLF-UHFFFAOYSA-M
XLogP1.18
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.45
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxotriacontanoate
CID 171037411
aluminum tris(3-oxohexadecanoate)
CID 157124635
aluminum tris(3-oxotridecanoate)
CID 23498356
bis(3-oxodecanoate);propan-1-ol;titanium(2+)
CID 159768713
aluminum;3-oxodocosanoate;bis(propan-2-olate)
CID 175492518
bis(butan-1-ol);bis(3-oxodecanoate);zirconium(2+)
CID 159699942
bis(3-oxooctanoate);propan-1-ol;zirconium(2+)
CID 158072367
heptacosane-10,12-dione
CID 14235516
sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
bis(3-oxoheptanoate);bis(propan-1-ol);titanium(2+)
CID 90449148

Frequently Asked Questions

What is the IUPAC name of sodium 3-oxooctadecanoate?
The IUPAC name of sodium 3-oxooctadecanoate (CID 155047798) is sodium 3-oxooctadecanoate.
What is the SMILES notation for sodium 3-oxooctadecanoate?
The canonical SMILES for sodium 3-oxooctadecanoate is CCCCCCCCCCCCCCCC(=O)CC(=O)[O-].[Na+].
What is the InChIKey of sodium 3-oxooctadecanoate?
The InChIKey is WLQDQYQOMDUCLF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(19)16-18(20)21;/h2-16H2,1H3,(H,20,21);/q;+1/p-1.
What are the key properties of sodium 3-oxooctadecanoate?
sodium 3-oxooctadecanoate has a molecular weight of 320.45 g/mol, XLogP of 1.18, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-oxooctadecanoate is sourced from PubChem (CID 155047798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).