ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide

C11H21NO2 — CID 142274117

IUPACethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide
SMILESC/C=C(O)\C(=C/C)C(=O)NCC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-4-7(8(11)5-2)9(12)10-6-3;1-2/h4-5,11H,6H2,1-3H3,(H,10,12);1-2H3/b7-4+,8-5+;
InChIKeyBOXAWYQWHXRAGP-JJHSXXHRSA-N
MW199.29 g/mol
LogP2.56
Rot. Bonds3

About ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide

ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide (PubChem CID 142274117) has the molecular formula C11H21NO2 and a molecular weight of 199.29 g/mol. Its IUPAC name is ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide.

Molecular Properties

Compound Nameethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide
PubChem CID142274117
Molecular FormulaC11H21NO2
Molecular Weight199.29 g/mol
Exact Mass199.16
IUPAC Nameethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide
SMILESC/C=C(O)\C(=C/C)C(=O)NCC.CC
InChIInChI=1S/C9H15NO2.C2H6/c1-4-7(8(11)5-2)9(12)10-6-3;1-2/h4-5,11H,6H2,1-3H3,(H,10,12);1-2H3/b7-4+,8-5+;
InChIKeyBOXAWYQWHXRAGP-JJHSXXHRSA-N
XLogP2.56
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.29
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 22451134
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1,3-diethylurea;ethane
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ethylcarbamic acid;yttrium
CID 147921444
benzene;ethane;N-ethylacetamide
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(Z)-2-hydroxy-N-prop-2-enylbut-2-enamide
CID 87714172
N-ethyl-2-fluoroprop-2-enamide
CID 138502811
3,3-bis(ethylamino)prop-2-enoic acid
CID 87416208
ethylcarbamic acid;molecular hydrogen
CID 142924584
(E)-N,N'-diethylbut-2-enediamide
CID 22015135

Frequently Asked Questions

What is the IUPAC name of ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide?
The IUPAC name of ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide (CID 142274117) is ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide.
What is the SMILES notation for ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide?
The canonical SMILES for ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide is C/C=C(O)\C(=C/C)C(=O)NCC.CC.
What is the InChIKey of ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide?
The InChIKey is BOXAWYQWHXRAGP-JJHSXXHRSA-N. The full InChI is InChI=1S/C9H15NO2.C2H6/c1-4-7(8(11)5-2)9(12)10-6-3;1-2/h4-5,11H,6H2,1-3H3,(H,10,12);1-2H3/b7-4+,8-5+;.
What are the key properties of ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide?
ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide has a molecular weight of 199.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E,2E)-N-ethyl-2-ethylidene-3-hydroxypent-3-enamide is sourced from PubChem (CID 142274117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).