ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate

C12H21NO4 — CID 102365981

IUPACethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate
SMILESC/C=C(\C)CC(C(=O)OCC)N(OC)C(C)=O
InChIInChI=1S/C12H21NO4/c1-6-9(3)8-11(12(15)17-7-2)13(16-5)10(4)14/h6,11H,7-8H2,1-5H3/b9-6+
InChIKeyBBFMEPOWGDYJSZ-RMKNXTFCSA-N
MW243.30 g/mol
LogP1.68
Rot. Bonds6

About ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate

ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate (PubChem CID 102365981) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate
PubChem CID102365981
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate
SMILESC/C=C(\C)CC(C(=O)OCC)N(OC)C(C)=O
InChIInChI=1S/C12H21NO4/c1-6-9(3)8-11(12(15)17-7-2)13(16-5)10(4)14/h6,11H,7-8H2,1-5H3/b9-6+
InChIKeyBBFMEPOWGDYJSZ-RMKNXTFCSA-N
XLogP1.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(E)-2-methylbut-2-enyl]propanedioate
CID 12754391
diethyl 2-[(Z)-4-methyl-2-methylidenehex-4-enyl]propanedioate
CID 11391525
ethyl 2-[acetyl(acetyloxy)amino]propanoate
CID 23161671
ethyl (2S)-2-(dimethylamino)butanoate
CID 51673671
ethyl 2-(2-methylbut-2-enoxy)acetate
CID 123178116
ethyl 2-(diethylamino)-5-methylhex-4-enoate
CID 23265794
ethyl (2S)-2-(dihydroxyamino)pent-4-enoate
CID 87282808
ethyl 3-carbamoylimino-2-methoxypropanoate
CID 57059916
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
ethyl 2-[bis(2-methoxyethyl)amino]pentanoate
CID 10912289
ethyl (2S)-2-[(2S)-1-ethoxy-1-oxopropan-2-yl]oxypropanoate
CID 11218228
ethyl 2-[methyl(propan-2-yl)amino]butanoate
CID 64660850

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate?
The IUPAC name of ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate (CID 102365981) is ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate.
What is the SMILES notation for ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate?
The canonical SMILES for ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate is C/C=C(\C)CC(C(=O)OCC)N(OC)C(C)=O.
What is the InChIKey of ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate?
The InChIKey is BBFMEPOWGDYJSZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H21NO4/c1-6-9(3)8-11(12(15)17-7-2)13(16-5)10(4)14/h6,11H,7-8H2,1-5H3/b9-6+.
What are the key properties of ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate?
ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate has a molecular weight of 243.30 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[acetyl(methoxy)amino]-4-methylhex-4-enoate is sourced from PubChem (CID 102365981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).