sodium 2-carboxy-5-octylphenolate

C15H21NaO3 — CID 101311118

IUPACsodium 2-carboxy-5-octylphenolate
SMILESCCCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C15H22O3.Na/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)14(16)11-12;/h9-11,16H,2-8H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyHMZAZTJRVNOEAG-UHFFFAOYSA-M
MW272.32 g/mol
LogP0.37
Rot. Bonds8

About sodium 2-carboxy-5-octylphenolate

sodium 2-carboxy-5-octylphenolate (PubChem CID 101311118) has the molecular formula C15H21NaO3 and a molecular weight of 272.32 g/mol. Its IUPAC name is sodium 2-carboxy-5-octylphenolate.

Molecular Properties

Compound Namesodium 2-carboxy-5-octylphenolate
PubChem CID101311118
Molecular FormulaC15H21NaO3
Molecular Weight272.32 g/mol
Exact Mass272.14
IUPAC Namesodium 2-carboxy-5-octylphenolate
SMILESCCCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C15H22O3.Na/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)14(16)11-12;/h9-11,16H,2-8H2,1H3,(H,17,18);/q;+1/p-1
InChIKeyHMZAZTJRVNOEAG-UHFFFAOYSA-M
XLogP0.37
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.32
LogP ≤ 50.37
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-tetradecylphenolate
CID 101311329
sodium 2-carboxy-5-hexylphenolate
CID 101311048
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-octylphenolate?
The IUPAC name of sodium 2-carboxy-5-octylphenolate (CID 101311118) is sodium 2-carboxy-5-octylphenolate.
What is the SMILES notation for sodium 2-carboxy-5-octylphenolate?
The canonical SMILES for sodium 2-carboxy-5-octylphenolate is CCCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+].
What is the InChIKey of sodium 2-carboxy-5-octylphenolate?
The InChIKey is HMZAZTJRVNOEAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22O3.Na/c1-2-3-4-5-6-7-8-12-9-10-13(15(17)18)14(16)11-12;/h9-11,16H,2-8H2,1H3,(H,17,18);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-5-octylphenolate?
sodium 2-carboxy-5-octylphenolate has a molecular weight of 272.32 g/mol, XLogP of 0.37, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-5-octylphenolate is sourced from PubChem (CID 101311118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).