1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane

C27H47NO2 — CID 163403270

IUPAC1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
SMILESCC.CCC(C)(C)Oc1ccc(C(C)(C)CC(C=C(C)C)N2CCC(O)CC2)cc1
InChIInChI=1S/C25H41NO2.C2H6/c1-8-25(6,7)28-23-11-9-20(10-12-23)24(4,5)18-21(17-19(2)3)26-15-13-22(27)14-16-26;1-2/h9-12,17,21-22,27H,8,13-16,18H2,1-7H3;1-2H3
InChIKeyQZWHXYWLPHGVCI-UHFFFAOYSA-N
MW417.68 g/mol
LogP6.74
Rot. Bonds8

About 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane

1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane (PubChem CID 163403270) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane.

Molecular Properties

Compound Name1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
PubChem CID163403270
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane
SMILESCC.CCC(C)(C)Oc1ccc(C(C)(C)CC(C=C(C)C)N2CCC(O)CC2)cc1
InChIInChI=1S/C25H41NO2.C2H6/c1-8-25(6,7)28-23-11-9-20(10-12-23)24(4,5)18-21(17-19(2)3)26-15-13-22(27)14-16-26;1-2/h9-12,17,21-22,27H,8,13-16,18H2,1-7H3;1-2H3
InChIKeyQZWHXYWLPHGVCI-UHFFFAOYSA-N
XLogP6.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 56.74
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 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?
The IUPAC name of 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane (CID 163403270) is 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane.
What is the SMILES notation for 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?
The canonical SMILES for 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane is CC.CCC(C)(C)Oc1ccc(C(C)(C)CC(C=C(C)C)N2CCC(O)CC2)cc1.
What is the InChIKey of 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?
The InChIKey is QZWHXYWLPHGVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO2.C2H6/c1-8-25(6,7)28-23-11-9-20(10-12-23)24(4,5)18-21(17-19(2)3)26-15-13-22(27)14-16-26;1-2/h9-12,17,21-22,27H,8,13-16,18H2,1-7H3;1-2H3.
What are the key properties of 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane?
1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane has a molecular weight of 417.68 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-dimethyl-6-[4-(2-methylbutan-2-yloxy)phenyl]hept-2-en-4-yl]piperidin-4-ol;ethane is sourced from PubChem (CID 163403270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).