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

C15H17NaO3 — CID 23663407

IUPACsodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.[Na+]
InChIInChI=1S/C15H18O3.Na/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);/q;+1/p-1
InChIKeyWORCCYVLMMTGFR-UHFFFAOYSA-M
MW268.29 g/mol
LogP-1.54
Rot. Bonds4

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

sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (PubChem CID 23663407) has the molecular formula C15H17NaO3 and a molecular weight of 268.29 g/mol. Its IUPAC name is sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
PubChem CID23663407
Molecular FormulaC15H17NaO3
Molecular Weight268.29 g/mol
Exact Mass268.11
IUPAC Namesodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate
SMILESCC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.[Na+]
InChIInChI=1S/C15H18O3.Na/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);/q;+1/p-1
InChIKeyWORCCYVLMMTGFR-UHFFFAOYSA-M
XLogP-1.54
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 5-1.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The IUPAC name of sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate (CID 23663407) is sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate.
What is the SMILES notation for sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The canonical SMILES for sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate is CC(C(=O)[O-])c1ccc(CC2CCCC2=O)cc1.[Na+].
What is the InChIKey of sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
The InChIKey is WORCCYVLMMTGFR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18O3.Na/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);/q;+1/p-1.
What are the key properties of sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate?
sodium 2-[4-[(2-oxocyclopentyl)methyl]phenyl]propanoate has a molecular weight of 268.29 g/mol, XLogP of -1.54, 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 is sourced from PubChem (CID 23663407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).