(5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione

C19H31NO2 — CID 130328001

IUPAC(5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione
SMILESCCCCC(=O)/C(=C\C=C\N1CCCCC1)C(=O)CC(C)C
InChIInChI=1S/C19H31NO2/c1-4-5-11-18(21)17(19(22)15-16(2)3)10-9-14-20-12-7-6-8-13-20/h9-10,14,16H,4-8,11-13,15H2,1-3H3/b14-9+,17-10+
InChIKeyLSTMVHXVKOXWGY-QWGLIZDWSA-N
MW305.46 g/mol
LogP4.29
Rot. Bonds9

About (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione

(5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione (PubChem CID 130328001) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione.

Molecular Properties

Compound Name(5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione
PubChem CID130328001
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Name(5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione
SMILESCCCCC(=O)/C(=C\C=C\N1CCCCC1)C(=O)CC(C)C
InChIInChI=1S/C19H31NO2/c1-4-5-11-18(21)17(19(22)15-16(2)3)10-9-14-20-12-7-6-8-13-20/h9-10,14,16H,4-8,11-13,15H2,1-3H3/b14-9+,17-10+
InChIKeyLSTMVHXVKOXWGY-QWGLIZDWSA-N
XLogP4.29
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione?
The IUPAC name of (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione (CID 130328001) is (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione.
What is the SMILES notation for (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione?
The canonical SMILES for (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione is CCCCC(=O)/C(=C\C=C\N1CCCCC1)C(=O)CC(C)C.
What is the InChIKey of (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione?
The InChIKey is LSTMVHXVKOXWGY-QWGLIZDWSA-N. The full InChI is InChI=1S/C19H31NO2/c1-4-5-11-18(21)17(19(22)15-16(2)3)10-9-14-20-12-7-6-8-13-20/h9-10,14,16H,4-8,11-13,15H2,1-3H3/b14-9+,17-10+.
What are the key properties of (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione?
(5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione has a molecular weight of 305.46 g/mol, XLogP of 4.29, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-methyl-5-[(E)-3-piperidin-1-ylprop-2-enylidene]decane-4,6-dione is sourced from PubChem (CID 130328001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).