sodium 2,2-dimethyl-3-oxotetradecanoate

C16H29NaO3 — CID 139662035

IUPACsodium 2,2-dimethyl-3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)C(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C16H30O3.Na/c1-4-5-6-7-8-9-10-11-12-13-14(17)16(2,3)15(18)19;/h4-13H2,1-3H3,(H,18,19);/q;+1/p-1
InChIKeyDERJNVQCQROPRY-UHFFFAOYSA-M
MW292.39 g/mol
LogP0.26
Rot. Bonds12

About sodium 2,2-dimethyl-3-oxotetradecanoate

sodium 2,2-dimethyl-3-oxotetradecanoate (PubChem CID 139662035) has the molecular formula C16H29NaO3 and a molecular weight of 292.39 g/mol. Its IUPAC name is sodium 2,2-dimethyl-3-oxotetradecanoate.

Molecular Properties

Compound Namesodium 2,2-dimethyl-3-oxotetradecanoate
PubChem CID139662035
Molecular FormulaC16H29NaO3
Molecular Weight292.39 g/mol
Exact Mass292.20
IUPAC Namesodium 2,2-dimethyl-3-oxotetradecanoate
SMILESCCCCCCCCCCCC(=O)C(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C16H30O3.Na/c1-4-5-6-7-8-9-10-11-12-13-14(17)16(2,3)15(18)19;/h4-13H2,1-3H3,(H,18,19);/q;+1/p-1
InChIKeyDERJNVQCQROPRY-UHFFFAOYSA-M
XLogP0.26
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.39
LogP ≤ 50.26
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

azanium 2-hydroxy-2-methyl-3-oxoicosanoate
CID 171853468
aluminum tris(2-hydroxy-2-methyl-3-oxoicosanoate)
CID 24830974
2,2-dimethyl-3-oxoundecanamide
CID 139713201
sodium hentriacontanoate
CID 139987799
sodium heptadecanoate
CID 23663632
sodium pentadecanoate
CID 23663638
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methylpentadecan-3-one
CID 116560229
2-amino-2-methyloctadecan-3-one
CID 175961283
trisodium;octadecanoate;carbonate
CID 162024794
sodium;carbane;octanoate
CID 88711912
disodium;hexadecanoate;hydride
CID 175497394

Frequently Asked Questions

What is the IUPAC name of sodium 2,2-dimethyl-3-oxotetradecanoate?
The IUPAC name of sodium 2,2-dimethyl-3-oxotetradecanoate (CID 139662035) is sodium 2,2-dimethyl-3-oxotetradecanoate.
What is the SMILES notation for sodium 2,2-dimethyl-3-oxotetradecanoate?
The canonical SMILES for sodium 2,2-dimethyl-3-oxotetradecanoate is CCCCCCCCCCCC(=O)C(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2,2-dimethyl-3-oxotetradecanoate?
The InChIKey is DERJNVQCQROPRY-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H30O3.Na/c1-4-5-6-7-8-9-10-11-12-13-14(17)16(2,3)15(18)19;/h4-13H2,1-3H3,(H,18,19);/q;+1/p-1.
What are the key properties of sodium 2,2-dimethyl-3-oxotetradecanoate?
sodium 2,2-dimethyl-3-oxotetradecanoate has a molecular weight of 292.39 g/mol, XLogP of 0.26, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,2-dimethyl-3-oxotetradecanoate is sourced from PubChem (CID 139662035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).