(3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one

C14H24N2O — CID 166661154

IUPAC(3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one
SMILESC=C/C=C\C(=C\C(C)=O)CNC(C)CN(C)C
InChIInChI=1S/C14H24N2O/c1-6-7-8-14(9-13(3)17)10-15-12(2)11-16(4)5/h6-9,12,15H,1,10-11H2,2-5H3/b8-7-,14-9-
InChIKeyZZLASPSOCFLZGZ-SIBSCAOJSA-N
MW236.36 g/mol
LogP1.78
Rot. Bonds8

About (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one

(3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one (PubChem CID 166661154) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one.

Molecular Properties

Compound Name(3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one
PubChem CID166661154
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name(3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one
SMILESC=C/C=C\C(=C\C(C)=O)CNC(C)CN(C)C
InChIInChI=1S/C14H24N2O/c1-6-7-8-14(9-13(3)17)10-15-12(2)11-16(4)5/h6-9,12,15H,1,10-11H2,2-5H3/b8-7-,14-9-
InChIKeyZZLASPSOCFLZGZ-SIBSCAOJSA-N
XLogP1.78
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one?
The IUPAC name of (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one (CID 166661154) is (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one.
What is the SMILES notation for (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one?
The canonical SMILES for (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one is C=C/C=C\C(=C\C(C)=O)CNC(C)CN(C)C.
What is the InChIKey of (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one?
The InChIKey is ZZLASPSOCFLZGZ-SIBSCAOJSA-N. The full InChI is InChI=1S/C14H24N2O/c1-6-7-8-14(9-13(3)17)10-15-12(2)11-16(4)5/h6-9,12,15H,1,10-11H2,2-5H3/b8-7-,14-9-.
What are the key properties of (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one?
(3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one has a molecular weight of 236.36 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-4-[[1-(dimethylamino)propan-2-ylamino]methyl]octa-3,5,7-trien-2-one is sourced from PubChem (CID 166661154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).