sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate

C21H29NaO5 — CID 101246684

IUPACsodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate
SMILESC=Cc1ccc(COCCCCCCCCOC(=O)CCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H30O5.Na/c1-2-18-9-11-19(12-10-18)17-25-15-7-5-3-4-6-8-16-26-21(24)14-13-20(22)23;/h2,9-12H,1,3-8,13-17H2,(H,22,23);/q;+1/p-1
InChIKeySUVQWRQNNIGYSH-UHFFFAOYSA-M
MW384.45 g/mol
LogP0.26
Rot. Bonds15

About sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate

sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate (PubChem CID 101246684) has the molecular formula C21H29NaO5 and a molecular weight of 384.45 g/mol. Its IUPAC name is sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate.

Molecular Properties

Compound Namesodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate
PubChem CID101246684
Molecular FormulaC21H29NaO5
Molecular Weight384.45 g/mol
Exact Mass384.19
IUPAC Namesodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate
SMILESC=Cc1ccc(COCCCCCCCCOC(=O)CCC(=O)[O-])cc1.[Na+]
InChIInChI=1S/C21H30O5.Na/c1-2-18-9-11-19(12-10-18)17-25-15-7-5-3-4-6-8-16-26-21(24)14-13-20(22)23;/h2,9-12H,1,3-8,13-17H2,(H,22,23);/q;+1/p-1
InChIKeySUVQWRQNNIGYSH-UHFFFAOYSA-M
XLogP0.26
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

16-[(4-ethenylphenyl)methoxy]hexadecan-1-amine
CID 176835378
bis[(4-ethenylphenyl)methyl] hexanedioate
CID 23558427
3-[(4-ethenylphenyl)methoxy]propan-1-amine
CID 164938330
1-ethenyl-4-(pentoxymethyl)benzene
CID 12541564
1-ethenyl-4-(2-octoxyethoxymethyl)benzene
CID 156621378
1-ethenyl-4-[2-[2-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]benzene
CID 10550369
disodium;butanedioate;dihexyl butanedioate
CID 175362616
disodium bis(4-octadecoxy-4-oxobutanoate)
CID 141428433
4-[(4-ethenylphenyl)methoxy]butyl-dimethoxysilane
CID 173322451
(4-ethenylphenyl)methyl 5-phenylpentanoate
CID 102362530
dichloro-[3-[(4-ethenylphenyl)methoxy]propyl]-methylsilane
CID 54364407
1,4-bis(ethenyl)benzene;N,N'-bis[(4-ethenylphenyl)methyl]-N,N'-dimethylmethanediamine;N,N'-bis[(4-ethenylphenyl)methyl]-N,N'-dimethylpentanediamide;bis[(4-ethenylphenyl)methyl] pentanedioate;1-ethenyl-4-[2-[2-[(4-ethenylphenyl)methoxy]ethoxy]ethoxymethyl]benzene;1-ethenyl-4-[3-[(4-ethenylphenyl)methoxy]propoxymethyl]benzene;1-ethenyl-4-[(4-ethenylphenyl)methyl]benzene
CID 157119467

Frequently Asked Questions

What is the IUPAC name of sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate?
The IUPAC name of sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate (CID 101246684) is sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate.
What is the SMILES notation for sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate?
The canonical SMILES for sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate is C=Cc1ccc(COCCCCCCCCOC(=O)CCC(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate?
The InChIKey is SUVQWRQNNIGYSH-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H30O5.Na/c1-2-18-9-11-19(12-10-18)17-25-15-7-5-3-4-6-8-16-26-21(24)14-13-20(22)23;/h2,9-12H,1,3-8,13-17H2,(H,22,23);/q;+1/p-1.
What are the key properties of sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate?
sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate has a molecular weight of 384.45 g/mol, XLogP of 0.26, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[8-[(4-ethenylphenyl)methoxy]octoxy]-4-oxobutanoate is sourced from PubChem (CID 101246684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).