(4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one

C12H19NO — CID 130427456

IUPAC(4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one
SMILESC=C/C(C)=C(/C=C)C(=O)CCN(C)C
InChIInChI=1S/C12H19NO/c1-6-10(3)11(7-2)12(14)8-9-13(4)5/h6-7H,1-2,8-9H2,3-5H3/b11-10-
InChIKeyNMPQJBLZSYBUIO-KHPPLWFESA-N
MW193.29 g/mol
LogP2.20
Rot. Bonds6

About (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one

(4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one (PubChem CID 130427456) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one.

Molecular Properties

Compound Name(4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one
PubChem CID130427456
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one
SMILESC=C/C(C)=C(/C=C)C(=O)CCN(C)C
InChIInChI=1S/C12H19NO/c1-6-10(3)11(7-2)12(14)8-9-13(4)5/h6-7H,1-2,8-9H2,3-5H3/b11-10-
InChIKeyNMPQJBLZSYBUIO-KHPPLWFESA-N
XLogP2.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.20
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 (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one?
The IUPAC name of (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one (CID 130427456) is (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one.
What is the SMILES notation for (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one?
The canonical SMILES for (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one is C=C/C(C)=C(/C=C)C(=O)CCN(C)C.
What is the InChIKey of (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one?
The InChIKey is NMPQJBLZSYBUIO-KHPPLWFESA-N. The full InChI is InChI=1S/C12H19NO/c1-6-10(3)11(7-2)12(14)8-9-13(4)5/h6-7H,1-2,8-9H2,3-5H3/b11-10-.
What are the key properties of (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one?
(4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one has a molecular weight of 193.29 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-1-(dimethylamino)-4-ethenyl-5-methylhepta-4,6-dien-3-one is sourced from PubChem (CID 130427456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).