1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone

C21H33NO2 — CID 123563790

IUPAC1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone
SMILESC=C(C=C1CCCN(C(C)=O)C1)CC=CC(=CC(C)(C)C)CCO
InChIInChI=1S/C21H33NO2/c1-17(14-20-10-7-12-22(16-20)18(2)24)8-6-9-19(11-13-23)15-21(3,4)5/h6,9,14-15,23H,1,7-8,10-13,16H2,2-5H3
InChIKeyJYHZUNKKQVUJIW-UHFFFAOYSA-N
MW331.50 g/mol
LogP4.41
Rot. Bonds6

About 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone

1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone (PubChem CID 123563790) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone
PubChem CID123563790
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone
SMILESC=C(C=C1CCCN(C(C)=O)C1)CC=CC(=CC(C)(C)C)CCO
InChIInChI=1S/C21H33NO2/c1-17(14-20-10-7-12-22(16-20)18(2)24)8-6-9-19(11-13-23)15-21(3,4)5/h6,9,14-15,23H,1,7-8,10-13,16H2,2-5H3
InChIKeyJYHZUNKKQVUJIW-UHFFFAOYSA-N
XLogP4.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone (CID 123563790) is 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone is C=C(C=C1CCCN(C(C)=O)C1)CC=CC(=CC(C)(C)C)CCO.
What is the InChIKey of 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone?
The InChIKey is JYHZUNKKQVUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO2/c1-17(14-20-10-7-12-22(16-20)18(2)24)8-6-9-19(11-13-23)15-21(3,4)5/h6,9,14-15,23H,1,7-8,10-13,16H2,2-5H3.
What are the key properties of 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone?
1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone has a molecular weight of 331.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-(2-hydroxyethyl)-8,8-dimethyl-2-methylidenenona-4,6-dienylidene]piperidin-1-yl]ethanone is sourced from PubChem (CID 123563790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).