sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate

C14H19NaO2 — CID 121491967

IUPACsodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate
SMILESCC[C@H](C(=O)[O-])c1ccc(CC(C)C)cc1.[Na+]
InChIInChI=1S/C14H20O2.Na/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3;/h5-8,10,13H,4,9H2,1-3H3,(H,15,16);/q;+1/p-1/t13-;/m0./s1
InChIKeySJBWJHOBCVAGGD-ZOWNYOTGSA-M
MW242.29 g/mol
LogP-0.87
Rot. Bonds5

About sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate

sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate (PubChem CID 121491967) has the molecular formula C14H19NaO2 and a molecular weight of 242.29 g/mol. Its IUPAC name is sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate.

Molecular Properties

Compound Namesodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate
PubChem CID121491967
Molecular FormulaC14H19NaO2
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Namesodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate
SMILESCC[C@H](C(=O)[O-])c1ccc(CC(C)C)cc1.[Na+]
InChIInChI=1S/C14H20O2.Na/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3;/h5-8,10,13H,4,9H2,1-3H3,(H,15,16);/q;+1/p-1/t13-;/m0./s1
InChIKeySJBWJHOBCVAGGD-ZOWNYOTGSA-M
XLogP-0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

potassium;2-[4-(2-methylpropyl)phenyl]propanoate;2-[4-(2-methylpropyl)phenyl]propanoic acid
CID 46175191
(2S)-2-(4-phenylphenyl)butanoate
CID 86294889
(2S)-2-methyl-3-(4-propan-2-ylphenyl)propanoate
CID 6956821
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
CID 175760114
CID 175760114
ethane;3-[4-(2-methylpropyl)phenyl]butan-2-one
CID 144564568
Ibuprofen (sodium)
CID 45052535
(2R)-2-hydroxy-2-[4-(2-methylpropyl)phenyl]acetic acid
CID 45117198
N-butan-2-yl-2-[4-(2-methylpropyl)phenyl]propanamide
CID 11841279
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 154413095
(2R)-N-ethyl-2-[4-(2-methylpropyl)phenyl]propanamide;molecular hydrogen
CID 166540473
2-[2-(diethylamino)ethoxy]ethyl (2S)-2-[4-(2-methylpropyl)phenyl]butanoate
CID 92950589

Frequently Asked Questions

What is the IUPAC name of sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate?
The IUPAC name of sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate (CID 121491967) is sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate.
What is the SMILES notation for sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate?
The canonical SMILES for sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate is CC[C@H](C(=O)[O-])c1ccc(CC(C)C)cc1.[Na+].
What is the InChIKey of sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate?
The InChIKey is SJBWJHOBCVAGGD-ZOWNYOTGSA-M. The full InChI is InChI=1S/C14H20O2.Na/c1-4-13(14(15)16)12-7-5-11(6-8-12)9-10(2)3;/h5-8,10,13H,4,9H2,1-3H3,(H,15,16);/q;+1/p-1/t13-;/m0./s1.
What are the key properties of sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate?
sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate has a molecular weight of 242.29 g/mol, XLogP of -0.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2S)-2-[4-(2-methylpropyl)phenyl]butanoate is sourced from PubChem (CID 121491967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).