sodium methanidyl 4-acetyloxybutanoate

C7H11NaO4 — CID 154424751

IUPACsodium methanidyl 4-acetyloxybutanoate
SMILES[CH2-]OC(=O)CCCOC(C)=O.[Na+]
InChIInChI=1S/C7H11O4.Na/c1-6(8)11-5-3-4-7(9)10-2;/h2-5H2,1H3;/q-1;+1
InChIKeyRSTDCZGWOYAQGV-UHFFFAOYSA-N
MW182.15 g/mol
LogP-2.33
Rot. Bonds4

About sodium methanidyl 4-acetyloxybutanoate

sodium methanidyl 4-acetyloxybutanoate (PubChem CID 154424751) has the molecular formula C7H11NaO4 and a molecular weight of 182.15 g/mol. Its IUPAC name is sodium methanidyl 4-acetyloxybutanoate.

Molecular Properties

Compound Namesodium methanidyl 4-acetyloxybutanoate
PubChem CID154424751
Molecular FormulaC7H11NaO4
Molecular Weight182.15 g/mol
Exact Mass182.06
IUPAC Namesodium methanidyl 4-acetyloxybutanoate
SMILES[CH2-]OC(=O)CCCOC(C)=O.[Na+]
InChIInChI=1S/C7H11O4.Na/c1-6(8)11-5-3-4-7(9)10-2;/h2-5H2,1H3;/q-1;+1
InChIKeyRSTDCZGWOYAQGV-UHFFFAOYSA-N
XLogP-2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.15
LogP ≤ 5-2.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

11-acetyloxyundecyl acetate
CID 87784419
2-acetyloxyethyl 4-ethoxybutanoate
CID 23405564
2-methoxyethyl 18-acetyloxyoctadecanoate
CID 22678997
5-acetyloxypentanoic acid
CID 12642003
2-acetyloxyethyl hexanoate
CID 21336001
methyl octanoate;octyl acetate
CID 158070409
CID 159701402
CID 159701402
CID 87429945
CID 87429945
CID 159328585
CID 159328585
(4-amino-4-iminobutyl) acetate
CID 118644708
acetyloxymethyl 4-aminobutanoate
CID 143907258
22-acetyloxydocosanoic acid
CID 91481566

Frequently Asked Questions

What is the IUPAC name of sodium methanidyl 4-acetyloxybutanoate?
The IUPAC name of sodium methanidyl 4-acetyloxybutanoate (CID 154424751) is sodium methanidyl 4-acetyloxybutanoate.
What is the SMILES notation for sodium methanidyl 4-acetyloxybutanoate?
The canonical SMILES for sodium methanidyl 4-acetyloxybutanoate is [CH2-]OC(=O)CCCOC(C)=O.[Na+].
What is the InChIKey of sodium methanidyl 4-acetyloxybutanoate?
The InChIKey is RSTDCZGWOYAQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O4.Na/c1-6(8)11-5-3-4-7(9)10-2;/h2-5H2,1H3;/q-1;+1.
What are the key properties of sodium methanidyl 4-acetyloxybutanoate?
sodium methanidyl 4-acetyloxybutanoate has a molecular weight of 182.15 g/mol, XLogP of -2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium methanidyl 4-acetyloxybutanoate is sourced from PubChem (CID 154424751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).