2-aminoethyl 2-methylhex-2-enoate

C9H17NO2 — CID 57235618

IUPAC2-aminoethyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OCCN
InChIInChI=1S/C9H17NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h5H,3-4,6-7,10H2,1-2H3
InChIKeyFJMSSKMYQLUNNF-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.23
Rot. Bonds5

About 2-aminoethyl 2-methylhex-2-enoate

2-aminoethyl 2-methylhex-2-enoate (PubChem CID 57235618) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-aminoethyl 2-methylhex-2-enoate.

Molecular Properties

Compound Name2-aminoethyl 2-methylhex-2-enoate
PubChem CID57235618
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-aminoethyl 2-methylhex-2-enoate
SMILESCCCC=C(C)C(=O)OCCN
InChIInChI=1S/C9H17NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h5H,3-4,6-7,10H2,1-2H3
InChIKeyFJMSSKMYQLUNNF-UHFFFAOYSA-N
XLogP1.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-aminoethyl 2-methylhex-2-enoate?
The IUPAC name of 2-aminoethyl 2-methylhex-2-enoate (CID 57235618) is 2-aminoethyl 2-methylhex-2-enoate.
What is the SMILES notation for 2-aminoethyl 2-methylhex-2-enoate?
The canonical SMILES for 2-aminoethyl 2-methylhex-2-enoate is CCCC=C(C)C(=O)OCCN.
What is the InChIKey of 2-aminoethyl 2-methylhex-2-enoate?
The InChIKey is FJMSSKMYQLUNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-5-8(2)9(11)12-7-6-10/h5H,3-4,6-7,10H2,1-2H3.
What are the key properties of 2-aminoethyl 2-methylhex-2-enoate?
2-aminoethyl 2-methylhex-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethyl 2-methylhex-2-enoate is sourced from PubChem (CID 57235618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).