sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate

C9H13NaO3 — CID 119057904

IUPACsodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate
SMILESC=CC/C(C(=O)OCC)=C(/C)[O-].[Na+]
InChIInChI=1S/C9H14O3.Na/c1-4-6-8(7(3)10)9(11)12-5-2;/h4,10H,1,5-6H2,2-3H3;/q;+1/p-1/b8-7+;
InChIKeyMLAALNVRWYJORH-USRGLUTNSA-M
MW192.19 g/mol
LogP-2.24
Rot. Bonds4

About sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate

sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate (PubChem CID 119057904) has the molecular formula C9H13NaO3 and a molecular weight of 192.19 g/mol. Its IUPAC name is sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate.

Molecular Properties

Compound Namesodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate
PubChem CID119057904
Molecular FormulaC9H13NaO3
Molecular Weight192.19 g/mol
Exact Mass192.08
IUPAC Namesodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate
SMILESC=CC/C(C(=O)OCC)=C(/C)[O-].[Na+]
InChIInChI=1S/C9H14O3.Na/c1-4-6-8(7(3)10)9(11)12-5-2;/h4,10H,1,5-6H2,2-3H3;/q;+1/p-1/b8-7+;
InChIKeyMLAALNVRWYJORH-USRGLUTNSA-M
XLogP-2.24
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate?
The IUPAC name of sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate (CID 119057904) is sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate.
What is the SMILES notation for sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate?
The canonical SMILES for sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate is C=CC/C(C(=O)OCC)=C(/C)[O-].[Na+].
What is the InChIKey of sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate?
The InChIKey is MLAALNVRWYJORH-USRGLUTNSA-M. The full InChI is InChI=1S/C9H14O3.Na/c1-4-6-8(7(3)10)9(11)12-5-2;/h4,10H,1,5-6H2,2-3H3;/q;+1/p-1/b8-7+;.
What are the key properties of sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate?
sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate has a molecular weight of 192.19 g/mol, XLogP of -2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (2E)-3-ethoxycarbonylhexa-2,5-dien-2-olate is sourced from PubChem (CID 119057904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).