(3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium

C10H20NO2+ — CID 23504400

IUPAC(3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium
SMILESC=CC(=O)OC(C)C([NH3+])(CC)CC
InChIInChI=1S/C10H19NO2/c1-5-9(12)13-8(4)10(11,6-2)7-3/h5,8H,1,6-7,11H2,2-4H3/p+1
InChIKeyRUNXSLUVVDXKDW-UHFFFAOYSA-O
MW186.27 g/mol
LogP0.90
Rot. Bonds5

About (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium

(3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium (PubChem CID 23504400) has the molecular formula C10H20NO2+ and a molecular weight of 186.27 g/mol. Its IUPAC name is (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium.

Molecular Properties

Compound Name(3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium
PubChem CID23504400
Molecular FormulaC10H20NO2+
Molecular Weight186.27 g/mol
Exact Mass186.15
IUPAC Name(3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium
SMILESC=CC(=O)OC(C)C([NH3+])(CC)CC
InChIInChI=1S/C10H19NO2/c1-5-9(12)13-8(4)10(11,6-2)7-3/h5,8H,1,6-7,11H2,2-4H3/p+1
InChIKeyRUNXSLUVVDXKDW-UHFFFAOYSA-O
XLogP0.90
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.27
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium?
The IUPAC name of (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium (CID 23504400) is (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium.
What is the SMILES notation for (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium?
The canonical SMILES for (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium is C=CC(=O)OC(C)C([NH3+])(CC)CC.
What is the InChIKey of (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium?
The InChIKey is RUNXSLUVVDXKDW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H19NO2/c1-5-9(12)13-8(4)10(11,6-2)7-3/h5,8H,1,6-7,11H2,2-4H3/p+1.
What are the key properties of (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium?
(3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium has a molecular weight of 186.27 g/mol, XLogP of 0.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-2-prop-2-enoyloxypentan-3-yl)azanium is sourced from PubChem (CID 23504400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).