sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate

C19H29NaO4 — CID 23676879

IUPACsodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate
SMILESCCCCCOc1ccccc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C19H30O4.Na/c1-2-3-10-15-23-18-13-9-8-11-16(18)17(20)12-6-4-5-7-14-19(21)22;/h8-9,11,13,17,20H,2-7,10,12,14-15H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyNRNAFUZKCDWKLJ-UHFFFAOYSA-M
MW344.43 g/mol
LogP0.38
Rot. Bonds13

About sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate

sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate (PubChem CID 23676879) has the molecular formula C19H29NaO4 and a molecular weight of 344.43 g/mol. Its IUPAC name is sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate.

Molecular Properties

Compound Namesodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate
PubChem CID23676879
Molecular FormulaC19H29NaO4
Molecular Weight344.43 g/mol
Exact Mass344.20
IUPAC Namesodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate
SMILESCCCCCOc1ccccc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C19H30O4.Na/c1-2-3-10-15-23-18-13-9-8-11-16(18)17(20)12-6-4-5-7-14-19(21)22;/h8-9,11,13,17,20H,2-7,10,12,14-15H2,1H3,(H,21,22);/q;+1/p-1
InChIKeyNRNAFUZKCDWKLJ-UHFFFAOYSA-M
XLogP0.38
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
The IUPAC name of sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate (CID 23676879) is sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate.
What is the SMILES notation for sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
The canonical SMILES for sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate is CCCCCOc1ccccc1C(O)CCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
The InChIKey is NRNAFUZKCDWKLJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H30O4.Na/c1-2-3-10-15-23-18-13-9-8-11-16(18)17(20)12-6-4-5-7-14-19(21)22;/h8-9,11,13,17,20H,2-7,10,12,14-15H2,1H3,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate?
sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate has a molecular weight of 344.43 g/mol, XLogP of 0.38, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 8-hydroxy-8-(2-pentoxyphenyl)octanoate is sourced from PubChem (CID 23676879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).