(2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one

C17H23NO — CID 71536567

IUPAC(2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one
SMILESCC/C=C\CC/C=C/C(=O)c1ccccc1N(C)C
InChIInChI=1S/C17H23NO/c1-4-5-6-7-8-9-14-17(19)15-12-10-11-13-16(15)18(2)3/h5-6,9-14H,4,7-8H2,1-3H3/b6-5-,14-9+
InChIKeyKKIZCNUMUYIGPD-HMLIUESASA-N
MW257.38 g/mol
LogP4.24
Rot. Bonds7

About (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one

(2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one (PubChem CID 71536567) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one.

Molecular Properties

Compound Name(2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one
PubChem CID71536567
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one
SMILESCC/C=C\CC/C=C/C(=O)c1ccccc1N(C)C
InChIInChI=1S/C17H23NO/c1-4-5-6-7-8-9-14-17(19)15-12-10-11-13-16(15)18(2)3/h5-6,9-14H,4,7-8H2,1-3H3/b6-5-,14-9+
InChIKeyKKIZCNUMUYIGPD-HMLIUESASA-N
XLogP4.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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1-[2,3-bis(dimethylamino)phenyl]-3-phenylprop-2-en-1-one
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CID 175447632

Frequently Asked Questions

What is the IUPAC name of (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one?
The IUPAC name of (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one (CID 71536567) is (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one.
What is the SMILES notation for (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one?
The canonical SMILES for (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one is CC/C=C\CC/C=C/C(=O)c1ccccc1N(C)C.
What is the InChIKey of (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one?
The InChIKey is KKIZCNUMUYIGPD-HMLIUESASA-N. The full InChI is InChI=1S/C17H23NO/c1-4-5-6-7-8-9-14-17(19)15-12-10-11-13-16(15)18(2)3/h5-6,9-14H,4,7-8H2,1-3H3/b6-5-,14-9+.
What are the key properties of (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one?
(2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one has a molecular weight of 257.38 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6Z)-1-[2-(dimethylamino)phenyl]nona-2,6-dien-1-one is sourced from PubChem (CID 71536567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).