disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate

C14H8Na2O6 — CID 102177707

IUPACdisodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate
SMILESC#Cc1cc(OCC(=O)[O-])c(C#C)cc1OCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H10O6.2Na/c1-3-9-5-12(20-8-14(17)18)10(4-2)6-11(9)19-7-13(15)16;;/h1-2,5-6H,7-8H2,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyDJUKHRLFRRKPKB-UHFFFAOYSA-L
MW318.19 g/mol
LogP-8.09
Rot. Bonds6

About disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate

disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate (PubChem CID 102177707) has the molecular formula C14H8Na2O6 and a molecular weight of 318.19 g/mol. Its IUPAC name is disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate.

Molecular Properties

Compound Namedisodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate
PubChem CID102177707
Molecular FormulaC14H8Na2O6
Molecular Weight318.19 g/mol
Exact Mass318.01
IUPAC Namedisodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate
SMILESC#Cc1cc(OCC(=O)[O-])c(C#C)cc1OCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C14H10O6.2Na/c1-3-9-5-12(20-8-14(17)18)10(4-2)6-11(9)19-7-13(15)16;;/h1-2,5-6H,7-8H2,(H,15,16)(H,17,18);;/q;2*+1/p-2
InChIKeyDJUKHRLFRRKPKB-UHFFFAOYSA-L
XLogP-8.09
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 5-8.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate?
The IUPAC name of disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate (CID 102177707) is disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate.
What is the SMILES notation for disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate?
The canonical SMILES for disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate is C#Cc1cc(OCC(=O)[O-])c(C#C)cc1OCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate?
The InChIKey is DJUKHRLFRRKPKB-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H10O6.2Na/c1-3-9-5-12(20-8-14(17)18)10(4-2)6-11(9)19-7-13(15)16;;/h1-2,5-6H,7-8H2,(H,15,16)(H,17,18);;/q;2*+1/p-2.
What are the key properties of disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate?
disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate has a molecular weight of 318.19 g/mol, XLogP of -8.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[4-(carboxylatomethoxy)-2,5-diethynylphenoxy]acetate is sourced from PubChem (CID 102177707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).