ethyl-dimethyl-pent-3-enoylazanium

C9H18NO+ — CID 91155652

IUPACethyl-dimethyl-pent-3-enoylazanium
SMILESCC=CCC(=O)[N+](C)(C)CC
InChIInChI=1S/C9H18NO/c1-5-7-8-9(11)10(3,4)6-2/h5,7H,6,8H2,1-4H3/q+1
InChIKeyAYNBUVCKOUMOQX-UHFFFAOYSA-N
MW156.25 g/mol
LogP1.58
Rot. Bonds3

About ethyl-dimethyl-pent-3-enoylazanium

ethyl-dimethyl-pent-3-enoylazanium (PubChem CID 91155652) has the molecular formula C9H18NO+ and a molecular weight of 156.25 g/mol. Its IUPAC name is ethyl-dimethyl-pent-3-enoylazanium.

Molecular Properties

Compound Nameethyl-dimethyl-pent-3-enoylazanium
PubChem CID91155652
Molecular FormulaC9H18NO+
Molecular Weight156.25 g/mol
Exact Mass156.14
IUPAC Nameethyl-dimethyl-pent-3-enoylazanium
SMILESCC=CCC(=O)[N+](C)(C)CC
InChIInChI=1S/C9H18NO/c1-5-7-8-9(11)10(3,4)6-2/h5,7H,6,8H2,1-4H3/q+1
InChIKeyAYNBUVCKOUMOQX-UHFFFAOYSA-N
XLogP1.58
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-pent-3-enoylazanium?
The IUPAC name of ethyl-dimethyl-pent-3-enoylazanium (CID 91155652) is ethyl-dimethyl-pent-3-enoylazanium.
What is the SMILES notation for ethyl-dimethyl-pent-3-enoylazanium?
The canonical SMILES for ethyl-dimethyl-pent-3-enoylazanium is CC=CCC(=O)[N+](C)(C)CC.
What is the InChIKey of ethyl-dimethyl-pent-3-enoylazanium?
The InChIKey is AYNBUVCKOUMOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18NO/c1-5-7-8-9(11)10(3,4)6-2/h5,7H,6,8H2,1-4H3/q+1.
What are the key properties of ethyl-dimethyl-pent-3-enoylazanium?
ethyl-dimethyl-pent-3-enoylazanium has a molecular weight of 156.25 g/mol, XLogP of 1.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-pent-3-enoylazanium is sourced from PubChem (CID 91155652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).