sodium 3-methyl-4-morpholin-4-ylbut-2-enoate

C9H14NNaO3 — CID 126782013

IUPACsodium 3-methyl-4-morpholin-4-ylbut-2-enoate
SMILESCC(=CC(=O)[O-])CN1CCOCC1.[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-8(6-9(11)12)7-10-2-4-13-5-3-10;/h6H,2-5,7H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyPRTPIQPXJZVFMA-UHFFFAOYSA-M
MW207.20 g/mol
LogP-3.98
Rot. Bonds3

About sodium 3-methyl-4-morpholin-4-ylbut-2-enoate

sodium 3-methyl-4-morpholin-4-ylbut-2-enoate (PubChem CID 126782013) has the molecular formula C9H14NNaO3 and a molecular weight of 207.20 g/mol. Its IUPAC name is sodium 3-methyl-4-morpholin-4-ylbut-2-enoate.

Molecular Properties

Compound Namesodium 3-methyl-4-morpholin-4-ylbut-2-enoate
PubChem CID126782013
Molecular FormulaC9H14NNaO3
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Namesodium 3-methyl-4-morpholin-4-ylbut-2-enoate
SMILESCC(=CC(=O)[O-])CN1CCOCC1.[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-8(6-9(11)12)7-10-2-4-13-5-3-10;/h6H,2-5,7H2,1H3,(H,11,12);/q;+1/p-1
InChIKeyPRTPIQPXJZVFMA-UHFFFAOYSA-M
XLogP-3.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-methyl-4-morpholin-4-ylbut-2-enoate?
The IUPAC name of sodium 3-methyl-4-morpholin-4-ylbut-2-enoate (CID 126782013) is sodium 3-methyl-4-morpholin-4-ylbut-2-enoate.
What is the SMILES notation for sodium 3-methyl-4-morpholin-4-ylbut-2-enoate?
The canonical SMILES for sodium 3-methyl-4-morpholin-4-ylbut-2-enoate is CC(=CC(=O)[O-])CN1CCOCC1.[Na+].
What is the InChIKey of sodium 3-methyl-4-morpholin-4-ylbut-2-enoate?
The InChIKey is PRTPIQPXJZVFMA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO3.Na/c1-8(6-9(11)12)7-10-2-4-13-5-3-10;/h6H,2-5,7H2,1H3,(H,11,12);/q;+1/p-1.
What are the key properties of sodium 3-methyl-4-morpholin-4-ylbut-2-enoate?
sodium 3-methyl-4-morpholin-4-ylbut-2-enoate has a molecular weight of 207.20 g/mol, XLogP of -3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-methyl-4-morpholin-4-ylbut-2-enoate is sourced from PubChem (CID 126782013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).