sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride

C15H23NaO3 — CID 173009199

IUPACsodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C15H22O3.Na.H/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;;/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);;/q;+1;-1
InChIKeyDYVASTJULMMAMB-UHFFFAOYSA-N
MW274.34 g/mol
LogP0.69
Rot. Bonds6

About sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride

sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride (PubChem CID 173009199) has the molecular formula C15H23NaO3 and a molecular weight of 274.34 g/mol. Its IUPAC name is sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride.

Molecular Properties

Compound Namesodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
PubChem CID173009199
Molecular FormulaC15H23NaO3
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC Namesodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride
SMILESCc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1.[H-].[Na+]
InChIInChI=1S/C15H22O3.Na.H/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;;/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);;/q;+1;-1
InChIKeyDYVASTJULMMAMB-UHFFFAOYSA-N
XLogP0.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;octa-2,4,6-triyne
CID 158659944
5-(2,5-dimethylphenoxy)-N-ethyl-2,2-dimethylpentanamide
CID 54783886
5-(2,5-dimethylphenoxy)-1-[4-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]piperazin-1-yl]-2,2-dimethylpentan-1-one
CID 54784533
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-propylpentanamide
CID 54783506
5-(2,5-dimethylphenoxy)-2,2-dimethyl-N-(4-methylphenyl)pentanamide
CID 54783593
5-(2,5-dimethylphenoxy)-N-(2-methoxyethyl)-2,2-dimethylpentanamide
CID 54783531
N'-[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]-4-methylbenzohydrazide
CID 54784126
pent-4-ynyl 5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoate
CID 176607282
5-(2,5-dimethylphenoxy)-2,2-dimethyl-1-morpholin-4-ylpentan-1-one
CID 54783497
N-(dimethylcarbamothioyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54784218
N-(4-bromophenyl)-5-(2,5-dimethylphenoxy)-2,2-dimethylpentanamide
CID 54783495
2-[4-[[5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoyl]amino]phenyl]acetic acid
CID 70410381

Frequently Asked Questions

What is the IUPAC name of sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride?
The IUPAC name of sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride (CID 173009199) is sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride.
What is the SMILES notation for sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride?
The canonical SMILES for sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride is Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1.[H-].[Na+].
What is the InChIKey of sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride?
The InChIKey is DYVASTJULMMAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.Na.H/c1-11-6-7-12(2)13(10-11)18-9-5-8-15(3,4)14(16)17;;/h6-7,10H,5,8-9H2,1-4H3,(H,16,17);;/q;+1;-1.
What are the key properties of sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride?
sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride has a molecular weight of 274.34 g/mol, XLogP of 0.69, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-(2,5-dimethylphenoxy)-2,2-dimethylpentanoic acid;hydride is sourced from PubChem (CID 173009199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).