sodium 2-carboxy-5-tetradecylphenolate

C21H33NaO3 — CID 101311329

IUPACsodium 2-carboxy-5-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C21H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21(23)24)20(22)17-18;/h15-17,22H,2-14H2,1H3,(H,23,24);/q;+1/p-1
InChIKeySZPZCWGNKYCRPC-UHFFFAOYSA-M
MW356.48 g/mol
LogP2.71
Rot. Bonds14

About sodium 2-carboxy-5-tetradecylphenolate

sodium 2-carboxy-5-tetradecylphenolate (PubChem CID 101311329) has the molecular formula C21H33NaO3 and a molecular weight of 356.48 g/mol. Its IUPAC name is sodium 2-carboxy-5-tetradecylphenolate.

Molecular Properties

Compound Namesodium 2-carboxy-5-tetradecylphenolate
PubChem CID101311329
Molecular FormulaC21H33NaO3
Molecular Weight356.48 g/mol
Exact Mass356.23
IUPAC Namesodium 2-carboxy-5-tetradecylphenolate
SMILESCCCCCCCCCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+]
InChIInChI=1S/C21H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21(23)24)20(22)17-18;/h15-17,22H,2-14H2,1H3,(H,23,24);/q;+1/p-1
InChIKeySZPZCWGNKYCRPC-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

sodium 2-carboxy-5-octylphenolate
CID 101311118
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-tetradecylphenolate?
The IUPAC name of sodium 2-carboxy-5-tetradecylphenolate (CID 101311329) is sodium 2-carboxy-5-tetradecylphenolate.
What is the SMILES notation for sodium 2-carboxy-5-tetradecylphenolate?
The canonical SMILES for sodium 2-carboxy-5-tetradecylphenolate is CCCCCCCCCCCCCCc1ccc(C(=O)O)c([O-])c1.[Na+].
What is the InChIKey of sodium 2-carboxy-5-tetradecylphenolate?
The InChIKey is SZPZCWGNKYCRPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H34O3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-15-16-19(21(23)24)20(22)17-18;/h15-17,22H,2-14H2,1H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 2-carboxy-5-tetradecylphenolate?
sodium 2-carboxy-5-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-5-tetradecylphenolate is sourced from PubChem (CID 101311329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).