(4Z)-3-methyliminohepta-4,6-dien-2-one;propane

C11H19NO — CID 142875307

IUPAC(4Z)-3-methyliminohepta-4,6-dien-2-one;propane
SMILESC=C/C=C\C(=N\C)C(C)=O.CCC
InChIInChI=1S/C8H11NO.C3H8/c1-4-5-6-8(9-3)7(2)10;1-3-2/h4-6H,1H2,2-3H3;3H2,1-2H3/b6-5-,9-8-;
InChIKeyQPUAKRUGXNJGRP-YYYWGHDMSA-N
MW181.28 g/mol
LogP2.80
Rot. Bonds3

About (4Z)-3-methyliminohepta-4,6-dien-2-one;propane

(4Z)-3-methyliminohepta-4,6-dien-2-one;propane (PubChem CID 142875307) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (4Z)-3-methyliminohepta-4,6-dien-2-one;propane.

Molecular Properties

Compound Name(4Z)-3-methyliminohepta-4,6-dien-2-one;propane
PubChem CID142875307
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(4Z)-3-methyliminohepta-4,6-dien-2-one;propane
SMILESC=C/C=C\C(=N\C)C(C)=O.CCC
InChIInChI=1S/C8H11NO.C3H8/c1-4-5-6-8(9-3)7(2)10;1-3-2/h4-6H,1H2,2-3H3;3H2,1-2H3/b6-5-,9-8-;
InChIKeyQPUAKRUGXNJGRP-YYYWGHDMSA-N
XLogP2.80
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-3-methyliminohepta-4,6-dien-2-one;propane?
The IUPAC name of (4Z)-3-methyliminohepta-4,6-dien-2-one;propane (CID 142875307) is (4Z)-3-methyliminohepta-4,6-dien-2-one;propane.
What is the SMILES notation for (4Z)-3-methyliminohepta-4,6-dien-2-one;propane?
The canonical SMILES for (4Z)-3-methyliminohepta-4,6-dien-2-one;propane is C=C/C=C\C(=N\C)C(C)=O.CCC.
What is the InChIKey of (4Z)-3-methyliminohepta-4,6-dien-2-one;propane?
The InChIKey is QPUAKRUGXNJGRP-YYYWGHDMSA-N. The full InChI is InChI=1S/C8H11NO.C3H8/c1-4-5-6-8(9-3)7(2)10;1-3-2/h4-6H,1H2,2-3H3;3H2,1-2H3/b6-5-,9-8-;.
What are the key properties of (4Z)-3-methyliminohepta-4,6-dien-2-one;propane?
(4Z)-3-methyliminohepta-4,6-dien-2-one;propane has a molecular weight of 181.28 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-3-methyliminohepta-4,6-dien-2-one;propane is sourced from PubChem (CID 142875307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).