but-3-enoate;triethylazanium

C10H21NO2 — CID 142665490

IUPACbut-3-enoate;triethylazanium
SMILESC=CCC(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C4H6O2/c1-4-7(5-2)6-3;1-2-3-4(5)6/h4-6H2,1-3H3;2H,1,3H2,(H,5,6)
InChIKeySPDCZXKKVISXDY-UHFFFAOYSA-N
MW187.28 g/mol
LogP-0.76
Rot. Bonds5

About but-3-enoate;triethylazanium

but-3-enoate;triethylazanium (PubChem CID 142665490) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is but-3-enoate;triethylazanium.

Molecular Properties

Compound Namebut-3-enoate;triethylazanium
PubChem CID142665490
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namebut-3-enoate;triethylazanium
SMILESC=CCC(=O)[O-].CC[NH+](CC)CC
InChIInChI=1S/C6H15N.C4H6O2/c1-4-7(5-2)6-3;1-2-3-4(5)6/h4-6H2,1-3H3;2H,1,3H2,(H,5,6)
InChIKeySPDCZXKKVISXDY-UHFFFAOYSA-N
XLogP-0.76
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 5-0.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Methyl-bis(prop-2-enyl)azanium acetate
CID 73556402
(E)-pent-3-enoate;triethylazanium
CID 11008977
Pent-3-enoate;triethylazanium
CID 85365224
Tris(prop-2-enyl)azanium acetate
CID 87689086
But-3-enoate;tetraethylazanium
CID 137404690
Butanoate;methyl-bis(prop-2-enyl)azanium
CID 141333460
But-3-enoate;trimethylazanium
CID 142665487
But-3-enoate;triethyl(prop-2-enyl)azanium
CID 174488923

Frequently Asked Questions

What is the IUPAC name of but-3-enoate;triethylazanium?
The IUPAC name of but-3-enoate;triethylazanium (CID 142665490) is but-3-enoate;triethylazanium.
What is the SMILES notation for but-3-enoate;triethylazanium?
The canonical SMILES for but-3-enoate;triethylazanium is C=CCC(=O)[O-].CC[NH+](CC)CC.
What is the InChIKey of but-3-enoate;triethylazanium?
The InChIKey is SPDCZXKKVISXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15N.C4H6O2/c1-4-7(5-2)6-3;1-2-3-4(5)6/h4-6H2,1-3H3;2H,1,3H2,(H,5,6).
What are the key properties of but-3-enoate;triethylazanium?
but-3-enoate;triethylazanium has a molecular weight of 187.28 g/mol, XLogP of -0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enoate;triethylazanium is sourced from PubChem (CID 142665490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).