sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate

C23H27NaO4 — CID 23684920

IUPACsodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
SMILESCCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C23H28O4.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,2-3,5,7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyKTKOMBSDIQTVAJ-UHFFFAOYSA-M
MW390.46 g/mol
LogP0.76
Rot. Bonds10

About sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate

sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate (PubChem CID 23684920) has the molecular formula C23H27NaO4 and a molecular weight of 390.46 g/mol. Its IUPAC name is sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate.

Molecular Properties

Compound Namesodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
PubChem CID23684920
Molecular FormulaC23H27NaO4
Molecular Weight390.46 g/mol
Exact Mass390.18
IUPAC Namesodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
SMILESCCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+]
InChIInChI=1S/C23H28O4.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,2-3,5,7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1
InChIKeyKTKOMBSDIQTVAJ-UHFFFAOYSA-M
XLogP0.76
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-ynoate
CID 91936589
8-hydroxy-8-(2-pentoxyphenyl)oct-5-ynoic acid
CID 11645813
8-hydroxy-8-(2-octoxyquinolin-3-yl)oct-5-ynoic acid
CID 129010635
methyl (8R)-8-[tert-butyl(dimethyl)silyl]oxy-8-(2-pentoxyphenyl)oct-5-ynoate
CID 11669503
11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate
CID 100934303
sodium (Z)-8-hydroxy-8-(2-pentoxy-3-pyridinyl)oct-5-enoate
CID 23686958
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
zinc bis(octadeca-5,7-diynoate)
CID 21264952
hexacosa-11,13-diynoate;naphthalen-1-ylmethylazanium
CID 139974251
sodium 5-(2-cyanophenoxy)pentanoate
CID 23693627

Frequently Asked Questions

What is the IUPAC name of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
The IUPAC name of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate (CID 23684920) is sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate.
What is the SMILES notation for sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
The canonical SMILES for sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate is CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)[O-].[Na+].
What is the InChIKey of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
The InChIKey is KTKOMBSDIQTVAJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H28O4.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,2-3,5,7,10,13-15H2,1H3,(H,25,26);/q;+1/p-1.
What are the key properties of sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
sodium 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate has a molecular weight of 390.46 g/mol, XLogP of 0.76, 10 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)oct-5-ynoate is sourced from PubChem (CID 23684920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).