(1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one

C13H19NO — CID 131980321

IUPAC(1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one
SMILESC=C/C=C\C(=C/C)C(=O)/C(C)=C/N(C)C
InChIInChI=1S/C13H19NO/c1-6-8-9-12(7-2)13(15)11(3)10-14(4)5/h6-10H,1H2,2-5H3/b9-8-,11-10+,12-7+
InChIKeyMDDODCACICVGGA-WEPCECPMSA-N
MW205.30 g/mol
LogP2.71
Rot. Bonds5

About (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one

(1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one (PubChem CID 131980321) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one.

Molecular Properties

Compound Name(1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one
PubChem CID131980321
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one
SMILESC=C/C=C\C(=C/C)C(=O)/C(C)=C/N(C)C
InChIInChI=1S/C13H19NO/c1-6-8-9-12(7-2)13(15)11(3)10-14(4)5/h6-10H,1H2,2-5H3/b9-8-,11-10+,12-7+
InChIKeyMDDODCACICVGGA-WEPCECPMSA-N
XLogP2.71
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one?
The IUPAC name of (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one (CID 131980321) is (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one.
What is the SMILES notation for (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one?
The canonical SMILES for (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one is C=C/C=C\C(=C/C)C(=O)/C(C)=C/N(C)C.
What is the InChIKey of (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one?
The InChIKey is MDDODCACICVGGA-WEPCECPMSA-N. The full InChI is InChI=1S/C13H19NO/c1-6-8-9-12(7-2)13(15)11(3)10-14(4)5/h6-10H,1H2,2-5H3/b9-8-,11-10+,12-7+.
What are the key properties of (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one?
(1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one has a molecular weight of 205.30 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E,5Z)-1-(dimethylamino)-4-ethylidene-2-methylocta-1,5,7-trien-3-one is sourced from PubChem (CID 131980321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).