methyl 3-amino-2-ethylhex-2-enoate

C9H17NO2 — CID 174974827

IUPACmethyl 3-amino-2-ethylhex-2-enoate
SMILESCCCC(N)=C(CC)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-6-8(10)7(5-2)9(11)12-3/h4-6,10H2,1-3H3
InChIKeyASAQPFOASZVOBE-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.58
Rot. Bonds4

About methyl 3-amino-2-ethylhex-2-enoate

methyl 3-amino-2-ethylhex-2-enoate (PubChem CID 174974827) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is methyl 3-amino-2-ethylhex-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-2-ethylhex-2-enoate
PubChem CID174974827
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namemethyl 3-amino-2-ethylhex-2-enoate
SMILESCCCC(N)=C(CC)C(=O)OC
InChIInChI=1S/C9H17NO2/c1-4-6-8(10)7(5-2)9(11)12-3/h4-6,10H2,1-3H3
InChIKeyASAQPFOASZVOBE-UHFFFAOYSA-N
XLogP1.58
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.58
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 methyl 3-amino-2-ethylhex-2-enoate?
The IUPAC name of methyl 3-amino-2-ethylhex-2-enoate (CID 174974827) is methyl 3-amino-2-ethylhex-2-enoate.
What is the SMILES notation for methyl 3-amino-2-ethylhex-2-enoate?
The canonical SMILES for methyl 3-amino-2-ethylhex-2-enoate is CCCC(N)=C(CC)C(=O)OC.
What is the InChIKey of methyl 3-amino-2-ethylhex-2-enoate?
The InChIKey is ASAQPFOASZVOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-8(10)7(5-2)9(11)12-3/h4-6,10H2,1-3H3.
What are the key properties of methyl 3-amino-2-ethylhex-2-enoate?
methyl 3-amino-2-ethylhex-2-enoate has a molecular weight of 171.24 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-ethylhex-2-enoate is sourced from PubChem (CID 174974827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).