sodium 4-(2-methylpropoxycarbonyl)phenolate

C11H13NaO3 — CID 23662515

IUPACsodium 4-(2-methylpropoxycarbonyl)phenolate
SMILESCC(C)COC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C11H14O3.Na/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;/h3-6,8,12H,7H2,1-2H3;/q;+1/p-1
InChIKeyHLDPLHCMNIULPL-UHFFFAOYSA-M
MW216.21 g/mol
LogP-1.42
Rot. Bonds3

About sodium 4-(2-methylpropoxycarbonyl)phenolate

sodium 4-(2-methylpropoxycarbonyl)phenolate (PubChem CID 23662515) has the molecular formula C11H13NaO3 and a molecular weight of 216.21 g/mol. Its IUPAC name is sodium 4-(2-methylpropoxycarbonyl)phenolate.

Molecular Properties

Compound Namesodium 4-(2-methylpropoxycarbonyl)phenolate
PubChem CID23662515
Molecular FormulaC11H13NaO3
Molecular Weight216.21 g/mol
Exact Mass216.08
IUPAC Namesodium 4-(2-methylpropoxycarbonyl)phenolate
SMILESCC(C)COC(=O)c1ccc([O-])cc1.[Na+]
InChIInChI=1S/C11H14O3.Na/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;/h3-6,8,12H,7H2,1-2H3;/q;+1/p-1
InChIKeyHLDPLHCMNIULPL-UHFFFAOYSA-M
XLogP-1.42
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.21
LogP ≤ 5-1.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 4-(2-methylpropoxycarbonyl)phenolate?
The IUPAC name of sodium 4-(2-methylpropoxycarbonyl)phenolate (CID 23662515) is sodium 4-(2-methylpropoxycarbonyl)phenolate.
What is the SMILES notation for sodium 4-(2-methylpropoxycarbonyl)phenolate?
The canonical SMILES for sodium 4-(2-methylpropoxycarbonyl)phenolate is CC(C)COC(=O)c1ccc([O-])cc1.[Na+].
What is the InChIKey of sodium 4-(2-methylpropoxycarbonyl)phenolate?
The InChIKey is HLDPLHCMNIULPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14O3.Na/c1-8(2)7-14-11(13)9-3-5-10(12)6-4-9;/h3-6,8,12H,7H2,1-2H3;/q;+1/p-1.
What are the key properties of sodium 4-(2-methylpropoxycarbonyl)phenolate?
sodium 4-(2-methylpropoxycarbonyl)phenolate has a molecular weight of 216.21 g/mol, XLogP of -1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(2-methylpropoxycarbonyl)phenolate is sourced from PubChem (CID 23662515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).