sodium 2-carboxy-3-tetradecylphenolate

C21H33NaO3 — CID 101311322

IUPACsodium 2-carboxy-3-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1cccc([O-])c1C(=O)O.[Na+]
InChIInChI=1S/C21H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24;/h14,16-17,22H,2-13,15H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyHKTFWQBZAUEIIO-UHFFFAOYSA-M
MW356.48 g/mol
LogP2.71
Rot. Bonds14

About sodium 2-carboxy-3-tetradecylphenolate

sodium 2-carboxy-3-tetradecylphenolate (PubChem CID 101311322) has the molecular formula C21H33NaO3 and a molecular weight of 356.48 g/mol. Its IUPAC name is sodium 2-carboxy-3-tetradecylphenolate.

Molecular Properties

Compound Namesodium 2-carboxy-3-tetradecylphenolate
PubChem CID101311322
Molecular FormulaC21H33NaO3
Molecular Weight356.48 g/mol
Exact Mass356.23
IUPAC Namesodium 2-carboxy-3-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1cccc([O-])c1C(=O)O.[Na+]
InChIInChI=1S/C21H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24;/h14,16-17,22H,2-13,15H2,1H3,(H,23,24);/q;+1/p-1
InChIKeyHKTFWQBZAUEIIO-UHFFFAOYSA-M
XLogP2.71
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 52.71
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

2-hydroxy-6-octylbenzoic acid
CID 14298684
2-dodecyl-6-hydroxybenzoic acid
CID 10244659
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
sodium 3-carboxy-2-heptylphenolate
CID 101311071
2-decyl-6-methoxybenzoic acid
CID 20757679
2-carbamoyl-6-octadecylbenzoic acid
CID 69046892
2-hydroxy-6-(12-oxoheptadecyl)benzoic acid
CID 146683504
disodium;3-hexadecylphthalate
CID 70534514
potassium 2-carboxy-6-tetradecylphenolate
CID 101311336
calcium 2-carboxy-6-hexadecylphenolate
CID 54724017
disodium;3-octylphthalate
CID 101286982

Frequently Asked Questions

What is the IUPAC name of sodium 2-carboxy-3-tetradecylphenolate?
The IUPAC name of sodium 2-carboxy-3-tetradecylphenolate (CID 101311322) is sodium 2-carboxy-3-tetradecylphenolate.
What is the SMILES notation for sodium 2-carboxy-3-tetradecylphenolate?
The canonical SMILES for sodium 2-carboxy-3-tetradecylphenolate is CCCCCCCCCCCCCCc1cccc([O-])c1C(=O)O.[Na+].
What is the InChIKey of sodium 2-carboxy-3-tetradecylphenolate?
The InChIKey is HKTFWQBZAUEIIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18-16-14-17-19(22)20(18)21(23)24;/h14,16-17,22H,2-13,15H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-3-tetradecylphenolate?
sodium 2-carboxy-3-tetradecylphenolate has a molecular weight of 356.48 g/mol, XLogP of 2.71, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-carboxy-3-tetradecylphenolate is sourced from PubChem (CID 101311322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).