sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride

C11H13NaO4 — CID 175262999

IUPACsodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
SMILESCCOC(=O)CC(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H12O4.Na.H/c1-2-14-10(12)8-11(13)15-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;;/q;+1;-1
InChIKeyRMEAMQKJSYOYBY-UHFFFAOYSA-N
MW232.21 g/mol
LogP-1.34
Rot. Bonds4

About sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride

sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride (PubChem CID 175262999) has the molecular formula C11H13NaO4 and a molecular weight of 232.21 g/mol. Its IUPAC name is sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride.

Molecular Properties

Compound Namesodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
PubChem CID175262999
Molecular FormulaC11H13NaO4
Molecular Weight232.21 g/mol
Exact Mass232.07
IUPAC Namesodium;1-O-ethyl 3-O-phenyl propanedioate;hydride
SMILESCCOC(=O)CC(=O)Oc1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H12O4.Na.H/c1-2-14-10(12)8-11(13)15-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;;/q;+1;-1
InChIKeyRMEAMQKJSYOYBY-UHFFFAOYSA-N
XLogP-1.34
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 5-1.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

phenyl propanoate
CID 161258381
3-oxo-3-phenoxypropanoic acid
CID 3015801
phenyl 3-(ethylamino)-3-sulfanylidenepropanoate
CID 101436969
CID 161494205
CID 161494205
acetamide;phenyl propanoate
CID 175120271
phenyl butanoate
CID 20354
ethane;phenyl 3-oxo-3-phenylpropanoate
CID 91400394
CID 6332799
CID 6332799
diethyl 2-phenoxybutanedioate
CID 72766015
phenyl butanoate;zirconium
CID 175596905
alumane;phenyl butanoate
CID 174579212
ethyl 3-anilino-3-oxopropanoate
CID 3016808

Frequently Asked Questions

What is the IUPAC name of sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride?
The IUPAC name of sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride (CID 175262999) is sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride.
What is the SMILES notation for sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride?
The canonical SMILES for sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride is CCOC(=O)CC(=O)Oc1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride?
The InChIKey is RMEAMQKJSYOYBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O4.Na.H/c1-2-14-10(12)8-11(13)15-9-6-4-3-5-7-9;;/h3-7H,2,8H2,1H3;;/q;+1;-1.
What are the key properties of sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride?
sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride has a molecular weight of 232.21 g/mol, XLogP of -1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-O-ethyl 3-O-phenyl propanedioate;hydride is sourced from PubChem (CID 175262999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).