[(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone

C21H35NO — CID 12012473

IUPAC[(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
SMILESCCC(C)[C@H]1C(C(=O)N2C(C)(C)CCCC2(C)C)=CC=C[C@@H]1C
InChIInChI=1S/C21H35NO/c1-8-15(2)18-16(3)11-9-12-17(18)19(23)22-20(4,5)13-10-14-21(22,6)7/h9,11-12,15-16,18H,8,10,13-14H2,1-7H3/t15?,16-,18+/m0/s1
InChIKeyCYJGHVVUPNJHHA-BSRYDQRCSA-N
MW317.52 g/mol
LogP5.35
Rot. Bonds3

About [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone

[(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone (PubChem CID 12012473) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
PubChem CID12012473
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name[(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
SMILESCCC(C)[C@H]1C(C(=O)N2C(C)(C)CCCC2(C)C)=CC=C[C@@H]1C
InChIInChI=1S/C21H35NO/c1-8-15(2)18-16(3)11-9-12-17(18)19(23)22-20(4,5)13-10-14-21(22,6)7/h9,11-12,15-16,18H,8,10,13-14H2,1-7H3/t15?,16-,18+/m0/s1
InChIKeyCYJGHVVUPNJHHA-BSRYDQRCSA-N
XLogP5.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
The IUPAC name of [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone (CID 12012473) is [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone.
What is the SMILES notation for [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
The canonical SMILES for [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone is CCC(C)[C@H]1C(C(=O)N2C(C)(C)CCCC2(C)C)=CC=C[C@@H]1C.
What is the InChIKey of [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
The InChIKey is CYJGHVVUPNJHHA-BSRYDQRCSA-N. The full InChI is InChI=1S/C21H35NO/c1-8-15(2)18-16(3)11-9-12-17(18)19(23)22-20(4,5)13-10-14-21(22,6)7/h9,11-12,15-16,18H,8,10,13-14H2,1-7H3/t15?,16-,18+/m0/s1.
What are the key properties of [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
[(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone has a molecular weight of 317.52 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6R)-6-butan-2-yl-5-methylcyclohexa-1,3-dien-1-yl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone is sourced from PubChem (CID 12012473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).