sodium 2-carboxy-5-hexylphenolate

C13H17NaO3 — CID 101311048

IUPACsodium 2-carboxy-5-hexylphenolate
SMILESCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C13H18O3.Na/c1-2-3-4-5-6-10-7-8-11(13(15)16)12(14)9-10;/h7-9,14H,2-6H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyWCLAUGWHRHORRH-UHFFFAOYSA-M
MW244.27 g/mol
LogP-0.41
Rot. Bonds6

About sodium 2-carboxy-5-hexylphenolate

sodium 2-carboxy-5-hexylphenolate (PubChem CID 101311048) has the molecular formula C13H17NaO3 and a molecular weight of 244.27 g/mol. Its IUPAC name is sodium 2-carboxy-5-hexylphenolate.

Molecular Properties

Compound Namesodium 2-carboxy-5-hexylphenolate
PubChem CID101311048
Molecular FormulaC13H17NaO3
Molecular Weight244.27 g/mol
Exact Mass244.11
IUPAC Namesodium 2-carboxy-5-hexylphenolate
SMILESCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C13H18O3.Na/c1-2-3-4-5-6-10-7-8-11(13(15)16)12(14)9-10;/h7-9,14H,2-6H2,1H3,(H,15,16);/q;+1/p-1
InChIKeyWCLAUGWHRHORRH-UHFFFAOYSA-M
XLogP-0.41
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.41
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

sodium 2-carboxy-5-octylphenolate
CID 101311118
sodium 2-carboxy-5-tetradecylphenolate
CID 101311329
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
calcium;2-hydroxy-4-tetradecylbenzoic acid;2-oxido-4-tetradecylbenzoate
CID 101311350
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2-fluoro-4-nonylbenzoic acid
CID 57292315
disodium;4-octylphthalate
CID 101286981
2-bromo-4-pentylbenzoic acid
CID 15327817
disodium;4-dodecylphthalate
CID 158613546
2-cyano-4-hexylbenzoic acid
CID 19979097
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-5-hexylphenolate?
The IUPAC name of sodium 2-carboxy-5-hexylphenolate (CID 101311048) is sodium 2-carboxy-5-hexylphenolate.
What is the SMILES notation for sodium 2-carboxy-5-hexylphenolate?
The canonical SMILES for sodium 2-carboxy-5-hexylphenolate is CCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+].
What is the InChIKey of sodium 2-carboxy-5-hexylphenolate?
The InChIKey is WCLAUGWHRHORRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O3.Na/c1-2-3-4-5-6-10-7-8-11(13(15)16)12(14)9-10;/h7-9,14H,2-6H2,1H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-5-hexylphenolate?
sodium 2-carboxy-5-hexylphenolate has a molecular weight of 244.27 g/mol, XLogP of -0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-5-hexylphenolate is sourced from PubChem (CID 101311048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).