2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate

C18H33NO2 — CID 155075557

IUPAC2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C18H33NO2/c1-14(2)7-6-8-15(3)13-17(20)21-18(4,5)16-9-11-19-12-10-16/h7,15-16,19H,6,8-13H2,1-5H3
InChIKeyPZNLKYJHDLQJDJ-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.08
Rot. Bonds7

About 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate

2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate (PubChem CID 155075557) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate.

Molecular Properties

Compound Name2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate
PubChem CID155075557
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate
SMILESCC(C)=CCCC(C)CC(=O)OC(C)(C)C1CCNCC1
InChIInChI=1S/C18H33NO2/c1-14(2)7-6-8-15(3)13-17(20)21-18(4,5)16-9-11-19-12-10-16/h7,15-16,19H,6,8-13H2,1-5H3
InChIKeyPZNLKYJHDLQJDJ-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate?
The IUPAC name of 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate (CID 155075557) is 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate.
What is the SMILES notation for 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate?
The canonical SMILES for 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate is CC(C)=CCCC(C)CC(=O)OC(C)(C)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate?
The InChIKey is PZNLKYJHDLQJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-14(2)7-6-8-15(3)13-17(20)21-18(4,5)16-9-11-19-12-10-16/h7,15-16,19H,6,8-13H2,1-5H3.
What are the key properties of 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate?
2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate has a molecular weight of 295.47 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-ylpropan-2-yl 3,7-dimethyloct-6-enoate is sourced from PubChem (CID 155075557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).