[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate

C17H31NO2 — CID 134956061

IUPAC[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(C(C)C)N1CCCCC1
InChIInChI=1S/C17H31NO2/c1-14(2)17(18-11-6-5-7-12-18)9-8-15(3)10-13-20-16(4)19/h10,14,17H,5-9,11-13H2,1-4H3/b15-10+
InChIKeyOQENQYVGILKRJC-XNTDXEJSSA-N
MW281.44 g/mol
LogP3.79
Rot. Bonds7

About [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate

[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate (PubChem CID 134956061) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate
PubChem CID134956061
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(C(C)C)N1CCCCC1
InChIInChI=1S/C17H31NO2/c1-14(2)17(18-11-6-5-7-12-18)9-8-15(3)10-13-20-16(4)19/h10,14,17H,5-9,11-13H2,1-4H3/b15-10+
InChIKeyOQENQYVGILKRJC-XNTDXEJSSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-Methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-en-1-yl acetate
CID 112758284
Ethyl 2-(1,3,5-trimethylpiperidin-4-ylidene)acetate
CID 23565263
tert-butyl (4Z)-4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate
CID 57850319
Tert-butyl 4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate
CID 70972393
Ethyl 2-(1,2-dimethylpiperidin-4-ylidene)acetate
CID 123139021
[3-Methyl-5-(1,3,3-trimethylaziridin-2-yl)pent-2-enyl] acetate
CID 123446347
ethyl (2E)-2-(1,2-dimethylpiperidin-4-ylidene)acetate
CID 129213029
ethenyl (E)-2-methyl-3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-2-enoate
CID 139927023
2-tert-butyl-4-[(E)-4-ethoxy-4-oxobut-2-en-2-yl]piperidine-1-carboxylic acid
CID 140159528
ethyl (2Z)-2-(1,3-dimethylpiperidin-4-ylidene)acetate
CID 169112814
ethyl (2E)-2-(1,3-dimethylpiperidin-4-ylidene)acetate
CID 169114396
methyl (2Z)-2-(1,2-dimethylpiperidin-4-ylidene)acetate
CID 81611635

Frequently Asked Questions

What is the IUPAC name of [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate?
The IUPAC name of [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate (CID 134956061) is [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate.
What is the SMILES notation for [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate?
The canonical SMILES for [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(C(C)C)N1CCCCC1.
What is the InChIKey of [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate?
The InChIKey is OQENQYVGILKRJC-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H31NO2/c1-14(2)17(18-11-6-5-7-12-18)9-8-15(3)10-13-20-16(4)19/h10,14,17H,5-9,11-13H2,1-4H3/b15-10+.
What are the key properties of [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate?
[(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate has a molecular weight of 281.44 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7-dimethyl-6-piperidin-1-yloct-2-enyl] acetate is sourced from PubChem (CID 134956061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).