sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione

C12H18NaO4+ — CID 23620325

IUPACsodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione
SMILESCCCC(O)CCC(O)=C1C(=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;/h8,13-14H,2-7H2,1H3;/q;+1
InChIKeyLPEAXVIFHSRQAX-UHFFFAOYSA-N
MW249.26 g/mol
LogP-1.32
Rot. Bonds5

About sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione

sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione (PubChem CID 23620325) has the molecular formula C12H18NaO4+ and a molecular weight of 249.26 g/mol. Its IUPAC name is sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione.

Molecular Properties

Compound Namesodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione
PubChem CID23620325
Molecular FormulaC12H18NaO4+
Molecular Weight249.26 g/mol
Exact Mass249.11
IUPAC Namesodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione
SMILESCCCC(O)CCC(O)=C1C(=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;/h8,13-14H,2-7H2,1H3;/q;+1
InChIKeyLPEAXVIFHSRQAX-UHFFFAOYSA-N
XLogP-1.32
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.26
LogP ≤ 5-1.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione?
The IUPAC name of sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione (CID 23620325) is sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione.
What is the SMILES notation for sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione?
The canonical SMILES for sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione is CCCC(O)CCC(O)=C1C(=O)CCC1=O.[Na+].
What is the InChIKey of sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione?
The InChIKey is LPEAXVIFHSRQAX-UHFFFAOYSA-N. 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;/h8,13-14H,2-7H2,1H3;/q;+1.
What are the key properties of sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione?
sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione has a molecular weight of 249.26 g/mol, XLogP of -1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,4-dihydroxyheptylidene)cyclopentane-1,3-dione is sourced from PubChem (CID 23620325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).