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

C15H21NaO5 — CID 23674745

IUPACsodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.O.O.[Na+]
InChIInChI=1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
InChIKeyBAZQYVYVKYOAGO-UHFFFAOYSA-M
MW304.32 g/mol
LogP-3.19
Rot. Bonds4

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

sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate (PubChem CID 23674745) has the molecular formula C15H21NaO5 and a molecular weight of 304.32 g/mol. Its IUPAC name is sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate.

Molecular Properties

Compound Namesodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate
PubChem CID23674745
Molecular FormulaC15H21NaO5
Molecular Weight304.32 g/mol
Exact Mass304.13
IUPAC Namesodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.O.O.[Na+]
InChIInChI=1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1
InChIKeyBAZQYVYVKYOAGO-UHFFFAOYSA-M
XLogP-3.19
TPSA120.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 5-3.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Loxoprofen
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Dexibuprofen
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2-Phenylpropionic acid
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Seratrodast
CID 2449
Ibufenac
CID 15250
Ibuprofen, (-)-
CID 114864
Ibuprofen, Sodium Salt
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Pelubiprofen
CID 5282203
Flurbiprofen Sodium
CID 23684814
2-Phenylbutyric Acid
CID 7012
Methyl p-tert-butylphenylacetate
CID 605629

Frequently Asked Questions

What is the IUPAC name of sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate?
The IUPAC name of sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate (CID 23674745) is sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate.
What is the SMILES notation for sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate?
The canonical SMILES for sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate is CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.O.O.[Na+].
What is the InChIKey of sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate?
The InChIKey is BAZQYVYVKYOAGO-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3.Na.2H2O/c1-10(15(17)18)12-7-5-11(6-8-12)9-13-3-2-4-14(13)16;;;/h5-8,10,13H,2-4,9H2,1H3,(H,17,18);;2*1H2/q;+1;;/p-1.
What are the key properties of sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate?
sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate has a molecular weight of 304.32 g/mol, XLogP of -3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate;dihydrate is sourced from PubChem (CID 23674745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).