sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate

C23H31NaO4 — CID 23672434

IUPACsodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate
SMILESCCCCCOc1cc2ccccc2cc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C23H32O4.Na/c1-2-3-10-15-27-22-17-19-12-9-8-11-18(19)16-20(22)21(24)13-6-4-5-7-14-23(25)26;/h8-9,11-12,16-17,21,24H,2-7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyUVGQAXFTPWTFDK-UHFFFAOYSA-M
MW394.49 g/mol
LogP1.54
Rot. Bonds13

About sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate

sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate (PubChem CID 23672434) has the molecular formula C23H31NaO4 and a molecular weight of 394.49 g/mol. Its IUPAC name is sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate.

Molecular Properties

Compound Namesodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate
PubChem CID23672434
Molecular FormulaC23H31NaO4
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Namesodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate
SMILESCCCCCOc1cc2ccccc2cc1C(O)CCCCCCC(=O)[O-].[Na+]
InChIInChI=1S/C23H32O4.Na/c1-2-3-10-15-27-22-17-19-12-9-8-11-18(19)16-20(22)21(24)13-6-4-5-7-14-23(25)26;/h8-9,11-12,16-17,21,24H,2-7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyUVGQAXFTPWTFDK-UHFFFAOYSA-M
XLogP1.54
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate?
The IUPAC name of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate (CID 23672434) is sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate.
What is the SMILES notation for sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate?
The canonical SMILES for sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate is CCCCCOc1cc2ccccc2cc1C(O)CCCCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate?
The InChIKey is UVGQAXFTPWTFDK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H32O4.Na/c1-2-3-10-15-27-22-17-19-12-9-8-11-18(19)16-20(22)21(24)13-6-4-5-7-14-23(25)26;/h8-9,11-12,16-17,21,24H,2-7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate?
sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)octanoate has a molecular weight of 394.49 g/mol, XLogP of 1.54, 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-(3-pentoxynaphthalen-2-yl)octanoate is sourced from PubChem (CID 23672434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).