sodium;propan-1-ol;4-propoxycarbonylphenolate

C13H19NaO4 — CID 70628571

IUPACsodium;propan-1-ol;4-propoxycarbonylphenolate
SMILESCCCO.CCCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C10H12O3.C3H8O.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-2-3-4;/h3-6,11H,2,7H2,1H3;4H,2-3H2,1H3;/q;;+1/p-1
InChIKeyDMHJFUKGWIOHSP-UHFFFAOYSA-M
MW262.28 g/mol
LogP-1.28
Rot. Bonds4

About sodium;propan-1-ol;4-propoxycarbonylphenolate

sodium;propan-1-ol;4-propoxycarbonylphenolate (PubChem CID 70628571) has the molecular formula C13H19NaO4 and a molecular weight of 262.28 g/mol. Its IUPAC name is sodium;propan-1-ol;4-propoxycarbonylphenolate.

Molecular Properties

Compound Namesodium;propan-1-ol;4-propoxycarbonylphenolate
PubChem CID70628571
Molecular FormulaC13H19NaO4
Molecular Weight262.28 g/mol
Exact Mass262.12
IUPAC Namesodium;propan-1-ol;4-propoxycarbonylphenolate
SMILESCCCO.CCCOC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C10H12O3.C3H8O.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-2-3-4;/h3-6,11H,2,7H2,1H3;4H,2-3H2,1H3;/q;;+1/p-1
InChIKeyDMHJFUKGWIOHSP-UHFFFAOYSA-M
XLogP-1.28
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

potassium 4-propoxycarbonylphenolate
CID 23662516
propyl 4-hydroxybenzoate
CID 66683808
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612
bis(propyl 4-hydroxybenzoate);zinc
CID 131880799
propyl 4-ethylsulfonylbenzoate
CID 142374823
sodium (4-propoxycarbonylphenyl) sulfate
CID 169445937
propyl 4-butoxybenzoate
CID 43389566
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
ethane;propyl 4-propan-2-ylbenzoate
CID 164925093
propyl 4-(4-bromophenyl)benzoate
CID 54182451
diphenyl-(4-propoxycarbonylphenyl)sulfanium
CID 164747685
benzene-1,2-diol;propyl 4-hydroxybenzoate
CID 70157897

Frequently Asked Questions

What is the IUPAC name of sodium;propan-1-ol;4-propoxycarbonylphenolate?
The IUPAC name of sodium;propan-1-ol;4-propoxycarbonylphenolate (CID 70628571) is sodium;propan-1-ol;4-propoxycarbonylphenolate.
What is the SMILES notation for sodium;propan-1-ol;4-propoxycarbonylphenolate?
The canonical SMILES for sodium;propan-1-ol;4-propoxycarbonylphenolate is CCCO.CCCOC(=O)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium;propan-1-ol;4-propoxycarbonylphenolate?
The InChIKey is DMHJFUKGWIOHSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H12O3.C3H8O.Na/c1-2-7-13-10(12)8-3-5-9(11)6-4-8;1-2-3-4;/h3-6,11H,2,7H2,1H3;4H,2-3H2,1H3;/q;;+1/p-1.
What are the key properties of sodium;propan-1-ol;4-propoxycarbonylphenolate?
sodium;propan-1-ol;4-propoxycarbonylphenolate has a molecular weight of 262.28 g/mol, XLogP of -1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;propan-1-ol;4-propoxycarbonylphenolate is sourced from PubChem (CID 70628571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).