sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate

C13H21NaO4 — CID 23690315

IUPACsodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate
SMILESCC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]
InChIInChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1
InChIKeyVTGPMVCGAVZLQI-UHFFFAOYSA-M
MW264.30 g/mol
LogP-2.91
Rot. Bonds4

About sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate

sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate (PubChem CID 23690315) has the molecular formula C13H21NaO4 and a molecular weight of 264.30 g/mol. Its IUPAC name is sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate.

Molecular Properties

Compound Namesodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate
PubChem CID23690315
Molecular FormulaC13H21NaO4
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Namesodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate
SMILESCC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+]
InChIInChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1
InChIKeyVTGPMVCGAVZLQI-UHFFFAOYSA-M
XLogP-2.91
TPSA103.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-2.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate?
The IUPAC name of sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate (CID 23690315) is sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate.
What is the SMILES notation for sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate?
The canonical SMILES for sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate is CC(C)Cc1ccc(C(C)C(=O)[O-])cc1.O.O.[Na+].
What is the InChIKey of sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate?
The InChIKey is VTGPMVCGAVZLQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H18O2.Na.2H2O/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;;;/h4-7,9-10H,8H2,1-3H3,(H,14,15);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate?
sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate has a molecular weight of 264.30 g/mol, XLogP of -2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4-(2-methylpropyl)phenyl]propanoate;dihydrate is sourced from PubChem (CID 23690315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).