ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate

C11H21NO2 — CID 143005043

IUPACethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate
SMILESC/C=C(C(=O)OC)\C(N)=C/CC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-4-6-8(10)7(5-2)9(11)12-3;1-2/h5-6H,4,10H2,1-3H3;1-2H3/b7-5+,8-6+;
InChIKeyJCJJNCCGYDXGEL-PUFOULASSA-N
MW199.29 g/mol
LogP2.38
Rot. Bonds3

About ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate

ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate (PubChem CID 143005043) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate.

Molecular Properties

Compound Nameethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate
PubChem CID143005043
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate
SMILESC/C=C(C(=O)OC)\C(N)=C/CC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-4-6-8(10)7(5-2)9(11)12-3;1-2/h5-6H,4,10H2,1-3H3;1-2H3/b7-5+,8-6+;
InChIKeyJCJJNCCGYDXGEL-PUFOULASSA-N
XLogP2.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[(Z)-1-amino-2-fluoroethenyl]but-2-enoate
CID 117830500
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CID 143172236
Methyl 7-amino-5-(trifluoromethyl)cyclohepta-1,4,6-triene-1-carboxylate
CID 143307115
Methyl 6-amino-3-butylidene-4-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylate
CID 150713975
methyl (2E)-2-(1-aminoethenyl)-4-fluoropenta-2,4-dienoate
CID 155266798
1,4-Cyclopentadiene-1-carboxylic acid, 3-(1-aminoethylidene)-, methyl ester
CID 5367342
Methyl 5-aminocyclopenta-1,4-diene-1-carboxylate
CID 59648596
Methyl 3-amino-2-methylbenzene-5-ide-1-carboxylate;yttrium
CID 59696394
Methyl 5-aminocyclohepta-1,3,4,6-tetraene-1-carboxylate
CID 88226636
methyl (3Z)-4-amino-2-methylidenehexa-3,5-dienoate
CID 88561213
4-[(1Z,3E)-3-aminopenta-1,3-dienyl]-2H-furan-5-one
CID 89214086
methyl (2E,4E)-5-amino-2-[(E)-2-methylbut-1-enyl]hexa-2,4-dienoate
CID 89661929

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate?
The IUPAC name of ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate (CID 143005043) is ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate.
What is the SMILES notation for ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate?
The canonical SMILES for ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate is C/C=C(C(=O)OC)\C(N)=C/CC.CC.
What is the InChIKey of ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate?
The InChIKey is JCJJNCCGYDXGEL-PUFOULASSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-4-6-8(10)7(5-2)9(11)12-3;1-2/h5-6H,4,10H2,1-3H3;1-2H3/b7-5+,8-6+;.
What are the key properties of ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate?
ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate has a molecular weight of 199.29 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E,2E)-3-amino-2-ethylidenehex-3-enoate is sourced from PubChem (CID 143005043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).