ethane;(E)-2-ethenyl-4-methyliminobut-2-enal

C11H21NO — CID 145154775

IUPACethane;(E)-2-ethenyl-4-methyliminobut-2-enal
SMILESC=C/C(C=O)=C\C=N\C.CC.CC
InChIInChI=1S/C7H9NO.2C2H6/c1-3-7(6-9)4-5-8-2;2*1-2/h3-6H,1H2,2H3;2*1-2H3/b7-4+,8-5+;;
InChIKeyKZJLHPHWWAKTTJ-PZOTUAEBSA-N
MW183.29 g/mol
LogP3.05
Rot. Bonds3

About ethane;(E)-2-ethenyl-4-methyliminobut-2-enal

ethane;(E)-2-ethenyl-4-methyliminobut-2-enal (PubChem CID 145154775) has the molecular formula C11H21NO and a molecular weight of 183.29 g/mol. Its IUPAC name is ethane;(E)-2-ethenyl-4-methyliminobut-2-enal.

Molecular Properties

Compound Nameethane;(E)-2-ethenyl-4-methyliminobut-2-enal
PubChem CID145154775
Molecular FormulaC11H21NO
Molecular Weight183.29 g/mol
Exact Mass183.16
IUPAC Nameethane;(E)-2-ethenyl-4-methyliminobut-2-enal
SMILESC=C/C(C=O)=C\C=N\C.CC.CC
InChIInChI=1S/C7H9NO.2C2H6/c1-3-7(6-9)4-5-8-2;2*1-2/h3-6H,1H2,2H3;2*1-2H3/b7-4+,8-5+;;
InChIKeyKZJLHPHWWAKTTJ-PZOTUAEBSA-N
XLogP3.05
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.29
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-2-ethenylhepta-2,4-dienal
CID 129060259
ethane;(2E,4E)-3-ethenyl-N-methyl-5-(5-methylthiophen-3-yl)penta-2,4-dien-1-imine
CID 142094465
(2E,4E)-2-ethenyl-5-(4-hydroxyphenyl)hexa-2,4-dienal
CID 167167360
(2E)-4-chloro-3-ethenyl-N-methylpenta-2,4-dien-1-imine
CID 134534701
(E,4E)-4-(4,5-dimethyl-1,3-dihydropyrrol-2-ylidene)-2-ethenylbut-2-enal
CID 167484187
(E)-2-ethenyl-N-methyl-4-methyliminobut-2-en-1-amine
CID 130178000
(2E)-2-ethenyl-5-methylhexa-2,5-dienal
CID 145355819
(Z)-3-hydroxy-2-(methyliminomethyl)prop-2-enal
CID 135412629
3-hydroxy-2-(methyliminomethyl)prop-2-enal
CID 137181184
(2Z)-N,3,4-trimethylpenta-2,4-dien-1-imine
CID 143116223
(2E,4E)-2-ethenyl-5-phenylmethoxyhexa-2,4-dienal
CID 89233622
(E)-2-ethenyl-4-methylidenehex-2-enal
CID 142874155

Frequently Asked Questions

What is the IUPAC name of ethane;(E)-2-ethenyl-4-methyliminobut-2-enal?
The IUPAC name of ethane;(E)-2-ethenyl-4-methyliminobut-2-enal (CID 145154775) is ethane;(E)-2-ethenyl-4-methyliminobut-2-enal.
What is the SMILES notation for ethane;(E)-2-ethenyl-4-methyliminobut-2-enal?
The canonical SMILES for ethane;(E)-2-ethenyl-4-methyliminobut-2-enal is C=C/C(C=O)=C\C=N\C.CC.CC.
What is the InChIKey of ethane;(E)-2-ethenyl-4-methyliminobut-2-enal?
The InChIKey is KZJLHPHWWAKTTJ-PZOTUAEBSA-N. The full InChI is InChI=1S/C7H9NO.2C2H6/c1-3-7(6-9)4-5-8-2;2*1-2/h3-6H,1H2,2H3;2*1-2H3/b7-4+,8-5+;;.
What are the key properties of ethane;(E)-2-ethenyl-4-methyliminobut-2-enal?
ethane;(E)-2-ethenyl-4-methyliminobut-2-enal has a molecular weight of 183.29 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-2-ethenyl-4-methyliminobut-2-enal is sourced from PubChem (CID 145154775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).