ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one

C10H17NO — CID 144674258

IUPACethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one
SMILESC=N/C=C\C(=C/C)C(C)=O.CC
InChIInChI=1S/C8H11NO.C2H6/c1-4-8(7(2)10)5-6-9-3;1-2/h4-6H,3H2,1-2H3;1-2H3/b6-5-,8-4+;
InChIKeyGEOZGDOUAFCREQ-KCWJKURDSA-N
MW167.25 g/mol
LogP2.76
Rot. Bonds3

About ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one

ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one (PubChem CID 144674258) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one.

Molecular Properties

Compound Nameethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one
PubChem CID144674258
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Nameethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one
SMILESC=N/C=C\C(=C/C)C(C)=O.CC
InChIInChI=1S/C8H11NO.C2H6/c1-4-8(7(2)10)5-6-9-3;1-2/h4-6H,3H2,1-2H3;1-2H3/b6-5-,8-4+;
InChIKeyGEOZGDOUAFCREQ-KCWJKURDSA-N
XLogP2.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one?
The IUPAC name of ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one (CID 144674258) is ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one.
What is the SMILES notation for ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one?
The canonical SMILES for ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one is C=N/C=C\C(=C/C)C(C)=O.CC.
What is the InChIKey of ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one?
The InChIKey is GEOZGDOUAFCREQ-KCWJKURDSA-N. The full InChI is InChI=1S/C8H11NO.C2H6/c1-4-8(7(2)10)5-6-9-3;1-2/h4-6H,3H2,1-2H3;1-2H3/b6-5-,8-4+;.
What are the key properties of ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one?
ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one has a molecular weight of 167.25 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-3-[(Z)-2-(methylideneamino)ethenyl]pent-3-en-2-one is sourced from PubChem (CID 144674258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).