(2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one

C14H17NO2 — CID 2272862

IUPAC(2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one
SMILESCc1ccc(C(=O)/C=C/C=C/C=C/N(C)C)o1
InChIInChI=1S/C14H17NO2/c1-12-9-10-14(17-12)13(16)8-6-4-5-7-11-15(2)3/h4-11H,1-3H3/b5-4+,8-6+,11-7+
InChIKeyAMADBTKMDWTQFY-XQKRVCAYSA-N
MW231.30 g/mol
LogP2.96
Rot. Bonds5

About (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one

(2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one (PubChem CID 2272862) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one
PubChem CID2272862
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one
SMILESCc1ccc(C(=O)/C=C/C=C/C=C/N(C)C)o1
InChIInChI=1S/C14H17NO2/c1-12-9-10-14(17-12)13(16)8-6-4-5-7-11-15(2)3/h4-11H,1-3H3/b5-4+,8-6+,11-7+
InChIKeyAMADBTKMDWTQFY-XQKRVCAYSA-N
XLogP2.96
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
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 (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one (CID 2272862) is (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one is Cc1ccc(C(=O)/C=C/C=C/C=C/N(C)C)o1.
What is the InChIKey of (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one?
The InChIKey is AMADBTKMDWTQFY-XQKRVCAYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-12-9-10-14(17-12)13(16)8-6-4-5-7-11-15(2)3/h4-11H,1-3H3/b5-4+,8-6+,11-7+.
What are the key properties of (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one?
(2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one has a molecular weight of 231.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(dimethylamino)-1-(5-methylfuran-2-yl)hepta-2,4,6-trien-1-one is sourced from PubChem (CID 2272862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).