(4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one

C16H27NO — CID 89233973

IUPAC(4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one
SMILESC/C=C\C=C(/C)C(=O)C(C)CC1CNCC(C)C1
InChIInChI=1S/C16H27NO/c1-5-6-7-13(3)16(18)14(4)9-15-8-12(2)10-17-11-15/h5-7,12,14-15,17H,8-11H2,1-4H3/b6-5-,13-7+
InChIKeyYHRFEZZZXHGWAG-RKOYKYSNSA-N
MW249.40 g/mol
LogP3.35
Rot. Bonds5

About (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one

(4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one (PubChem CID 89233973) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one.

Molecular Properties

Compound Name(4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one
PubChem CID89233973
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one
SMILESC/C=C\C=C(/C)C(=O)C(C)CC1CNCC(C)C1
InChIInChI=1S/C16H27NO/c1-5-6-7-13(3)16(18)14(4)9-15-8-12(2)10-17-11-15/h5-7,12,14-15,17H,8-11H2,1-4H3/b6-5-,13-7+
InChIKeyYHRFEZZZXHGWAG-RKOYKYSNSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
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 (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one?
The IUPAC name of (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one (CID 89233973) is (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one.
What is the SMILES notation for (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one?
The canonical SMILES for (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one is C/C=C\C=C(/C)C(=O)C(C)CC1CNCC(C)C1.
What is the InChIKey of (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one?
The InChIKey is YHRFEZZZXHGWAG-RKOYKYSNSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-6-7-13(3)16(18)14(4)9-15-8-12(2)10-17-11-15/h5-7,12,14-15,17H,8-11H2,1-4H3/b6-5-,13-7+.
What are the key properties of (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one?
(4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one has a molecular weight of 249.40 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-2,4-dimethyl-1-(5-methylpiperidin-3-yl)octa-4,6-dien-3-one is sourced from PubChem (CID 89233973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).