(Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one

C10H15NO — CID 171811500

IUPAC(Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one
SMILES[H]/N=C/C(C)=C\C(=C\CC)C(C)=O
InChIInChI=1S/C10H15NO/c1-4-5-10(9(3)12)6-8(2)7-11/h5-7,11H,4H2,1-3H3/b8-6-,10-5-,11-7+
InChIKeyZHAHNRGFQZHXCZ-WLAJRBQBSA-N
MW165.24 g/mol
LogP2.51
Rot. Bonds4

About (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one

(Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one (PubChem CID 171811500) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one.

Molecular Properties

Compound Name(Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one
PubChem CID171811500
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one
SMILES[H]/N=C/C(C)=C\C(=C\CC)C(C)=O
InChIInChI=1S/C10H15NO/c1-4-5-10(9(3)12)6-8(2)7-11/h5-7,11H,4H2,1-3H3/b8-6-,10-5-,11-7+
InChIKeyZHAHNRGFQZHXCZ-WLAJRBQBSA-N
XLogP2.51
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.51
H-Bond Donors ≤ 51
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 (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one?
The IUPAC name of (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one (CID 171811500) is (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one.
What is the SMILES notation for (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one?
The canonical SMILES for (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one is [H]/N=C/C(C)=C\C(=C\CC)C(C)=O.
What is the InChIKey of (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one?
The InChIKey is ZHAHNRGFQZHXCZ-WLAJRBQBSA-N. The full InChI is InChI=1S/C10H15NO/c1-4-5-10(9(3)12)6-8(2)7-11/h5-7,11H,4H2,1-3H3/b8-6-,10-5-,11-7+.
What are the key properties of (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one?
(Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one has a molecular weight of 165.24 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(Z)-3-imino-2-methylprop-1-enyl]hex-3-en-2-one is sourced from PubChem (CID 171811500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).