ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate

C16H27NO — CID 176696343

IUPACethane;phenyl N-[(Z)-but-1-enyl]ethanimidate
SMILESCC.CC.CC/C=C\N=C(/C)Oc1ccccc1
InChIInChI=1S/C12H15NO.2C2H6/c1-3-4-10-13-11(2)14-12-8-6-5-7-9-12;2*1-2/h4-10H,3H2,1-2H3;2*1-2H3/b10-4-,13-11+;;
InChIKeyRYGNJBIWELHEQJ-IPMZVWMSSA-N
MW249.40 g/mol
LogP5.46
Rot. Bonds3

About ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate

ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate (PubChem CID 176696343) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate.

Molecular Properties

Compound Nameethane;phenyl N-[(Z)-but-1-enyl]ethanimidate
PubChem CID176696343
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Nameethane;phenyl N-[(Z)-but-1-enyl]ethanimidate
SMILESCC.CC.CC/C=C\N=C(/C)Oc1ccccc1
InChIInChI=1S/C12H15NO.2C2H6/c1-3-4-10-13-11(2)14-12-8-6-5-7-9-12;2*1-2/h4-10H,3H2,1-2H3;2*1-2H3/b10-4-,13-11+;;
InChIKeyRYGNJBIWELHEQJ-IPMZVWMSSA-N
XLogP5.46
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500249.40
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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;phenyl N-[(Z)-but-1-enyl]ethanimidate?
The IUPAC name of ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate (CID 176696343) is ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate.
What is the SMILES notation for ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate?
The canonical SMILES for ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate is CC.CC.CC/C=C\N=C(/C)Oc1ccccc1.
What is the InChIKey of ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate?
The InChIKey is RYGNJBIWELHEQJ-IPMZVWMSSA-N. The full InChI is InChI=1S/C12H15NO.2C2H6/c1-3-4-10-13-11(2)14-12-8-6-5-7-9-12;2*1-2/h4-10H,3H2,1-2H3;2*1-2H3/b10-4-,13-11+;;.
What are the key properties of ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate?
ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate has a molecular weight of 249.40 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;phenyl N-[(Z)-but-1-enyl]ethanimidate is sourced from PubChem (CID 176696343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).