sodium 3-carboxy-2-methyl-5-phenylhexanoate

C14H17NaO4 — CID 101273649

IUPACsodium 3-carboxy-2-methyl-5-phenylhexanoate
SMILESCC(CC(C(=O)O)C(C)C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C14H18O4.Na/c1-9(11-6-4-3-5-7-11)8-12(14(17)18)10(2)13(15)16;/h3-7,9-10,12H,8H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1
InChIKeyWIAOKEDKISNRMB-UHFFFAOYSA-M
MW272.28 g/mol
LogP-1.73
Rot. Bonds6

About sodium 3-carboxy-2-methyl-5-phenylhexanoate

sodium 3-carboxy-2-methyl-5-phenylhexanoate (PubChem CID 101273649) has the molecular formula C14H17NaO4 and a molecular weight of 272.28 g/mol. Its IUPAC name is sodium 3-carboxy-2-methyl-5-phenylhexanoate.

Molecular Properties

Compound Namesodium 3-carboxy-2-methyl-5-phenylhexanoate
PubChem CID101273649
Molecular FormulaC14H17NaO4
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Namesodium 3-carboxy-2-methyl-5-phenylhexanoate
SMILESCC(CC(C(=O)O)C(C)C(=O)[O-])c1ccccc1.[Na+]
InChIInChI=1S/C14H18O4.Na/c1-9(11-6-4-3-5-7-11)8-12(14(17)18)10(2)13(15)16;/h3-7,9-10,12H,8H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1
InChIKeyWIAOKEDKISNRMB-UHFFFAOYSA-M
XLogP-1.73
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 3-carboxy-2-methyl-5-phenylhexanoate?
The IUPAC name of sodium 3-carboxy-2-methyl-5-phenylhexanoate (CID 101273649) is sodium 3-carboxy-2-methyl-5-phenylhexanoate.
What is the SMILES notation for sodium 3-carboxy-2-methyl-5-phenylhexanoate?
The canonical SMILES for sodium 3-carboxy-2-methyl-5-phenylhexanoate is CC(CC(C(=O)O)C(C)C(=O)[O-])c1ccccc1.[Na+].
What is the InChIKey of sodium 3-carboxy-2-methyl-5-phenylhexanoate?
The InChIKey is WIAOKEDKISNRMB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18O4.Na/c1-9(11-6-4-3-5-7-11)8-12(14(17)18)10(2)13(15)16;/h3-7,9-10,12H,8H2,1-2H3,(H,15,16)(H,17,18);/q;+1/p-1.
What are the key properties of sodium 3-carboxy-2-methyl-5-phenylhexanoate?
sodium 3-carboxy-2-methyl-5-phenylhexanoate has a molecular weight of 272.28 g/mol, XLogP of -1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-carboxy-2-methyl-5-phenylhexanoate is sourced from PubChem (CID 101273649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).