(2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate

C19H33NO2 — CID 70604885

IUPAC(2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate
SMILESC=CCN1C(C)(CC)CC(OC(=O)/C=C/C)C(C)C1(C)CC
InChIInChI=1S/C19H33NO2/c1-8-12-17(21)22-16-14-18(6,10-3)20(13-9-2)19(7,11-4)15(16)5/h8-9,12,15-16H,2,10-11,13-14H2,1,3-7H3/b12-8+
InChIKeyQGYZKBULKKYBAA-XYOKQWHBSA-N
MW307.48 g/mol
LogP4.34
Rot. Bonds6

About (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate

(2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate (PubChem CID 70604885) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate.

Molecular Properties

Compound Name(2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate
PubChem CID70604885
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC Name(2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate
SMILESC=CCN1C(C)(CC)CC(OC(=O)/C=C/C)C(C)C1(C)CC
InChIInChI=1S/C19H33NO2/c1-8-12-17(21)22-16-14-18(6,10-3)20(13-9-2)19(7,11-4)15(16)5/h8-9,12,15-16H,2,10-11,13-14H2,1,3-7H3/b12-8+
InChIKeyQGYZKBULKKYBAA-XYOKQWHBSA-N
XLogP4.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate?
The IUPAC name of (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate (CID 70604885) is (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate.
What is the SMILES notation for (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate?
The canonical SMILES for (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate is C=CCN1C(C)(CC)CC(OC(=O)/C=C/C)C(C)C1(C)CC.
What is the InChIKey of (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate?
The InChIKey is QGYZKBULKKYBAA-XYOKQWHBSA-N. The full InChI is InChI=1S/C19H33NO2/c1-8-12-17(21)22-16-14-18(6,10-3)20(13-9-2)19(7,11-4)15(16)5/h8-9,12,15-16H,2,10-11,13-14H2,1,3-7H3/b12-8+.
What are the key properties of (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate?
(2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate has a molecular weight of 307.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-diethyl-2,3,6-trimethyl-1-prop-2-enylpiperidin-4-yl) (E)-but-2-enoate is sourced from PubChem (CID 70604885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).