ethane;3-methylbut-1-en-2-yl N-methylethanimidate

C10H21NO — CID 144938178

IUPACethane;3-methylbut-1-en-2-yl N-methylethanimidate
SMILESC=C(O/C(C)=N/C)C(C)C.CC
InChIInChI=1S/C8H15NO.C2H6/c1-6(2)7(3)10-8(4)9-5;1-2/h6H,3H2,1-2,4-5H3;1-2H3/b9-8+;
InChIKeyAMIZEHZEPJQWSC-HRNDJLQDSA-N
MW171.28 g/mol
LogP3.25
Rot. Bonds2

About ethane;3-methylbut-1-en-2-yl N-methylethanimidate

ethane;3-methylbut-1-en-2-yl N-methylethanimidate (PubChem CID 144938178) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is ethane;3-methylbut-1-en-2-yl N-methylethanimidate.

Molecular Properties

Compound Nameethane;3-methylbut-1-en-2-yl N-methylethanimidate
PubChem CID144938178
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Nameethane;3-methylbut-1-en-2-yl N-methylethanimidate
SMILESC=C(O/C(C)=N/C)C(C)C.CC
InChIInChI=1S/C8H15NO.C2H6/c1-6(2)7(3)10-8(4)9-5;1-2/h6H,3H2,1-2,4-5H3;1-2H3/b9-8+;
InChIKeyAMIZEHZEPJQWSC-HRNDJLQDSA-N
XLogP3.25
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methylbut-1-en-2-yl N-methylethanimidate?
The IUPAC name of ethane;3-methylbut-1-en-2-yl N-methylethanimidate (CID 144938178) is ethane;3-methylbut-1-en-2-yl N-methylethanimidate.
What is the SMILES notation for ethane;3-methylbut-1-en-2-yl N-methylethanimidate?
The canonical SMILES for ethane;3-methylbut-1-en-2-yl N-methylethanimidate is C=C(O/C(C)=N/C)C(C)C.CC.
What is the InChIKey of ethane;3-methylbut-1-en-2-yl N-methylethanimidate?
The InChIKey is AMIZEHZEPJQWSC-HRNDJLQDSA-N. The full InChI is InChI=1S/C8H15NO.C2H6/c1-6(2)7(3)10-8(4)9-5;1-2/h6H,3H2,1-2,4-5H3;1-2H3/b9-8+;.
What are the key properties of ethane;3-methylbut-1-en-2-yl N-methylethanimidate?
ethane;3-methylbut-1-en-2-yl N-methylethanimidate has a molecular weight of 171.28 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methylbut-1-en-2-yl N-methylethanimidate is sourced from PubChem (CID 144938178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).