ethyl 3-amino-2-methylhex-2-enoate

C9H17NO2 — CID 173097015

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

About ethyl 3-amino-2-methylhex-2-enoate

ethyl 3-amino-2-methylhex-2-enoate (PubChem CID 173097015) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is ethyl 3-amino-2-methylhex-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-methylhex-2-enoate
PubChem CID173097015
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nameethyl 3-amino-2-methylhex-2-enoate
SMILESCCCC(N)=C(C)C(=O)OCC
InChIInChI=1S/C9H17NO2/c1-4-6-8(10)7(3)9(11)12-5-2/h4-6,10H2,1-3H3
InChIKeyAKUKLJNDAULPPH-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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Related Compounds

ethyl (Z)-2,3-dimethyl-4-oxopent-2-enoate
CID 124678637
ethyl 3-amino-2,4-dimethylpent-2-enoate
CID 175523894
(E)-4-ethoxy-2,3-dimethyl-4-oxobut-2-enoic acid;hydrochloride
CID 88651089
ethyl 2-sulfanylidenepentanoate
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ethyl 2-oxo(213C)propanoate
CID 71309469
CID 159370772
CID 159370772
ethyl 3-formyl-2-methyl-4-oxobut-2-enoate
CID 175554584
diethyl 2-ethyl-3-propylbut-2-enedioate
CID 123725438
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl oxalate;ethyl acetate
CID 160900883
CID 159689459
CID 159689459
ethyl butanoate
CID 7762

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-methylhex-2-enoate?
The IUPAC name of ethyl 3-amino-2-methylhex-2-enoate (CID 173097015) is ethyl 3-amino-2-methylhex-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-methylhex-2-enoate?
The canonical SMILES for ethyl 3-amino-2-methylhex-2-enoate is CCCC(N)=C(C)C(=O)OCC.
What is the InChIKey of ethyl 3-amino-2-methylhex-2-enoate?
The InChIKey is AKUKLJNDAULPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-6-8(10)7(3)9(11)12-5-2/h4-6,10H2,1-3H3.
What are the key properties of ethyl 3-amino-2-methylhex-2-enoate?
ethyl 3-amino-2-methylhex-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 ethyl 3-amino-2-methylhex-2-enoate is sourced from PubChem (CID 173097015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).