sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate

C12H17NaO4 — CID 23681174

IUPACsodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate
SMILESCCCC(O)CCC(=O)C1=C([O-])CCC1=O.[Na+]
InChIInChI=1S/C12H18O4.Na/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16;/h8,13,15H,2-7H2,1H3;/q;+1/p-1
InChIKeyWRPLZDINJBYFLM-UHFFFAOYSA-M
MW248.25 g/mol
LogP-2.52
Rot. Bonds6

About sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate

sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate (PubChem CID 23681174) has the molecular formula C12H17NaO4 and a molecular weight of 248.25 g/mol. Its IUPAC name is sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate.

Molecular Properties

Compound Namesodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate
PubChem CID23681174
Molecular FormulaC12H17NaO4
Molecular Weight248.25 g/mol
Exact Mass248.10
IUPAC Namesodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate
SMILESCCCC(O)CCC(=O)C1=C([O-])CCC1=O.[Na+]
InChIInChI=1S/C12H18O4.Na/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16;/h8,13,15H,2-7H2,1H3;/q;+1/p-1
InChIKeyWRPLZDINJBYFLM-UHFFFAOYSA-M
XLogP-2.52
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.25
LogP ≤ 5-2.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5GR6ZG8Zfj
CID 36718
2-[(2S,3R)-2,3-dihydroxypentyl]-3-methylcyclopent-2-en-1-one
CID 101888940
1-(Cyclopenten-1-yl)-4-hydroxypentan-1-one
CID 134922436
Sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione
CID 23620325
2,3,5-Trimethyl-6-(6'-hydroxyhexyl)-1,4-benzoquinone
CID 12906158
3-Hydroxy-2-pentylcyclopent-2-EN-1-one
CID 13158023
Methyl 7-(2-hydroxy-5-oxocyclopent-1-EN-1-YL)heptanoate
CID 13158027
Methyl 5-(2-hydroxy-5-oxocyclopenten-1-yl)pentanoate
CID 16110111
2,3,5-Trimethyl-6-(6'-hydroxy-1'-oxohexyl)-1,4-benzoquinone
CID 20277073
3-(10-Hydroxyundecyl)-2-methylcyclohex-2-en-1-one
CID 21999133
3-Hydroxy-2-(6-hydroxyhexyl)cyclopent-2-en-1-one
CID 23344507
4-Decyl-5-hydroxycyclopent-4-ene-1,2,3-trione
CID 59755459

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate?
The IUPAC name of sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate (CID 23681174) is sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate.
What is the SMILES notation for sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate?
The canonical SMILES for sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate is CCCC(O)CCC(=O)C1=C([O-])CCC1=O.[Na+].
What is the InChIKey of sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate?
The InChIKey is WRPLZDINJBYFLM-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18O4.Na/c1-2-3-8(13)4-5-9(14)12-10(15)6-7-11(12)16;/h8,13,15H,2-7H2,1H3;/q;+1/p-1.
What are the key properties of sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate?
sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate has a molecular weight of 248.25 g/mol, XLogP of -2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-hydroxyheptanoyl)-3-oxocyclopenten-1-olate is sourced from PubChem (CID 23681174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).