sodium 2-butoxycarbonylphenolate

C11H13NaO3 — CID 101317857

IUPACsodium 2-butoxycarbonylphenolate
SMILESCCCCOC(=O)c1ccccc1[O-].[Na+]
InChIInChI=1S/C11H14O3.Na/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;/h4-7,12H,2-3,8H2,1H3;/q;+1/p-1
InChIKeyAAWOFEPZEOUYQW-UHFFFAOYSA-M
MW216.21 g/mol
LogP-1.28
Rot. Bonds4

About sodium 2-butoxycarbonylphenolate

sodium 2-butoxycarbonylphenolate (PubChem CID 101317857) has the molecular formula C11H13NaO3 and a molecular weight of 216.21 g/mol. Its IUPAC name is sodium 2-butoxycarbonylphenolate.

Molecular Properties

Compound Namesodium 2-butoxycarbonylphenolate
PubChem CID101317857
Molecular FormulaC11H13NaO3
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Namesodium 2-butoxycarbonylphenolate
SMILESCCCCOC(=O)c1ccccc1[O-].[Na+]
InChIInChI=1S/C11H14O3.Na/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;/h4-7,12H,2-3,8H2,1H3;/q;+1/p-1
InChIKeyAAWOFEPZEOUYQW-UHFFFAOYSA-M
XLogP-1.28
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-1.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;dibutyl benzene-1,2-dicarboxylate;hydride
CID 174330340
dibutyl benzene-1,2-dicarboxylate
CID 69108201
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
2-carboxyphenolate;tetracosyl 2-hydroxybenzoate
CID 54696522
2-carboxyphenolate;hexacosyl 2-hydroxybenzoate
CID 54696520
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of sodium 2-butoxycarbonylphenolate?
The IUPAC name of sodium 2-butoxycarbonylphenolate (CID 101317857) is sodium 2-butoxycarbonylphenolate.
What is the SMILES notation for sodium 2-butoxycarbonylphenolate?
The canonical SMILES for sodium 2-butoxycarbonylphenolate is CCCCOC(=O)c1ccccc1[O-].[Na+].
What is the InChIKey of sodium 2-butoxycarbonylphenolate?
The InChIKey is AAWOFEPZEOUYQW-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3.Na/c1-2-3-8-14-11(13)9-6-4-5-7-10(9)12;/h4-7,12H,2-3,8H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-butoxycarbonylphenolate?
sodium 2-butoxycarbonylphenolate has a molecular weight of 216.21 g/mol, XLogP of -1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-butoxycarbonylphenolate is sourced from PubChem (CID 101317857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).