ethane;prop-1-en-2-yl N-ethylethanimidate

C9H19NO — CID 145118104

IUPACethane;prop-1-en-2-yl N-ethylethanimidate
SMILESC=C(C)O/C(C)=N/CC.CC
InChIInChI=1S/C7H13NO.C2H6/c1-5-8-7(4)9-6(2)3;1-2/h2,5H2,1,3-4H3;1-2H3/b8-7+;
InChIKeyRSRXASREVPCSMD-USRGLUTNSA-N
MW157.26 g/mol
LogP3.00
Rot. Bonds2

About ethane;prop-1-en-2-yl N-ethylethanimidate

ethane;prop-1-en-2-yl N-ethylethanimidate (PubChem CID 145118104) has the molecular formula C9H19NO and a molecular weight of 157.26 g/mol. Its IUPAC name is ethane;prop-1-en-2-yl N-ethylethanimidate.

Molecular Properties

Compound Nameethane;prop-1-en-2-yl N-ethylethanimidate
PubChem CID145118104
Molecular FormulaC9H19NO
Molecular Weight157.26 g/mol
Exact Mass157.15
IUPAC Nameethane;prop-1-en-2-yl N-ethylethanimidate
SMILESC=C(C)O/C(C)=N/CC.CC
InChIInChI=1S/C7H13NO.C2H6/c1-5-8-7(4)9-6(2)3;1-2/h2,5H2,1,3-4H3;1-2H3/b8-7+;
InChIKeyRSRXASREVPCSMD-USRGLUTNSA-N
XLogP3.00
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.26
LogP ≤ 53.00
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;prop-1-en-2-yl N-ethylethanimidate?
The IUPAC name of ethane;prop-1-en-2-yl N-ethylethanimidate (CID 145118104) is ethane;prop-1-en-2-yl N-ethylethanimidate.
What is the SMILES notation for ethane;prop-1-en-2-yl N-ethylethanimidate?
The canonical SMILES for ethane;prop-1-en-2-yl N-ethylethanimidate is C=C(C)O/C(C)=N/CC.CC.
What is the InChIKey of ethane;prop-1-en-2-yl N-ethylethanimidate?
The InChIKey is RSRXASREVPCSMD-USRGLUTNSA-N. The full InChI is InChI=1S/C7H13NO.C2H6/c1-5-8-7(4)9-6(2)3;1-2/h2,5H2,1,3-4H3;1-2H3/b8-7+;.
What are the key properties of ethane;prop-1-en-2-yl N-ethylethanimidate?
ethane;prop-1-en-2-yl N-ethylethanimidate has a molecular weight of 157.26 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;prop-1-en-2-yl N-ethylethanimidate is sourced from PubChem (CID 145118104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).