sodium 2-phenoxypentanoate

C11H13NaO3 — CID 59946136

IUPACsodium 2-phenoxypentanoate
SMILESCCCC(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C11H14O3.Na/c1-2-6-10(11(12)13)14-9-7-4-3-5-8-9;/h3-5,7-8,10H,2,6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyMGDANSBXDKDDLH-UHFFFAOYSA-M
MW216.21 g/mol
LogP-2.01
Rot. Bonds5

About sodium 2-phenoxypentanoate

sodium 2-phenoxypentanoate (PubChem CID 59946136) has the molecular formula C11H13NaO3 and a molecular weight of 216.21 g/mol. Its IUPAC name is sodium 2-phenoxypentanoate.

Molecular Properties

Compound Namesodium 2-phenoxypentanoate
PubChem CID59946136
Molecular FormulaC11H13NaO3
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Namesodium 2-phenoxypentanoate
SMILESCCCC(Oc1ccccc1)C(=O)[O-].[Na+]
InChIInChI=1S/C11H14O3.Na/c1-2-6-10(11(12)13)14-9-7-4-3-5-8-9;/h3-5,7-8,10H,2,6H2,1H3,(H,12,13);/q;+1/p-1
InChIKeyMGDANSBXDKDDLH-UHFFFAOYSA-M
XLogP-2.01
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-2.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 2-phenoxyoctadecanoate
CID 141463853
potassium 2-phenoxyundecanoate
CID 70350230
2-phenoxypentaneperoxoic acid
CID 18459699
(2R)-2-phenoxyhexanoic acid
CID 71401043
ethyl 2-methylidene-3-phenoxyhexanoate
CID 15482668
2-(4-propan-2-ylphenoxy)pentanoic acid
CID 54792638
2-[4-(hydroxymethyl)phenoxy]pentanoic acid
CID 83037900
2-[3-[(1R)-1-hydroxyethyl]phenoxy]pentanoic acid
CID 83042004
(E)-but-2-enedioic acid;2-phenoxybutanoic acid
CID 162331423
diethyl 2-phenoxybutanedioate
CID 72766015
2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]pentanoic acid
CID 12906025
ethyl 2-phenoxydecanoate
CID 101000092

Frequently Asked Questions

What is the IUPAC name of sodium 2-phenoxypentanoate?
The IUPAC name of sodium 2-phenoxypentanoate (CID 59946136) is sodium 2-phenoxypentanoate.
What is the SMILES notation for sodium 2-phenoxypentanoate?
The canonical SMILES for sodium 2-phenoxypentanoate is CCCC(Oc1ccccc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 2-phenoxypentanoate?
The InChIKey is MGDANSBXDKDDLH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3.Na/c1-2-6-10(11(12)13)14-9-7-4-3-5-8-9;/h3-5,7-8,10H,2,6H2,1H3,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 2-phenoxypentanoate?
sodium 2-phenoxypentanoate has a molecular weight of 216.21 g/mol, XLogP of -2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-phenoxypentanoate is sourced from PubChem (CID 59946136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).