3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide

C20H33NO — CID 123607408

IUPAC3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide
SMILESCC1C=C2CC(=CC(C)(C(=O)NC(C)(C)CC(C)(C)C)C1)C2
InChIInChI=1S/C20H33NO/c1-14-8-15-9-16(10-15)12-20(7,11-14)17(22)21-19(5,6)13-18(2,3)4/h8,12,14H,9-11,13H2,1-7H3,(H,21,22)/b15-8-,16-12-
InChIKeyPCKQTWKJQUUHLQ-NVYPFSKLSA-N
MW303.49 g/mol
LogP5.01
Rot. Bonds3

About 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide

3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide (PubChem CID 123607408) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide.

Molecular Properties

Compound Name3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide
PubChem CID123607408
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide
SMILESCC1C=C2CC(=CC(C)(C(=O)NC(C)(C)CC(C)(C)C)C1)C2
InChIInChI=1S/C20H33NO/c1-14-8-15-9-16(10-15)12-20(7,11-14)17(22)21-19(5,6)13-18(2,3)4/h8,12,14H,9-11,13H2,1-7H3,(H,21,22)/b15-8-,16-12-
InChIKeyPCKQTWKJQUUHLQ-NVYPFSKLSA-N
XLogP5.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide?
The IUPAC name of 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide (CID 123607408) is 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide.
What is the SMILES notation for 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide?
The canonical SMILES for 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide is CC1C=C2CC(=CC(C)(C(=O)NC(C)(C)CC(C)(C)C)C1)C2.
What is the InChIKey of 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide?
The InChIKey is PCKQTWKJQUUHLQ-NVYPFSKLSA-N. The full InChI is InChI=1S/C20H33NO/c1-14-8-15-9-16(10-15)12-20(7,11-14)17(22)21-19(5,6)13-18(2,3)4/h8,12,14H,9-11,13H2,1-7H3,(H,21,22)/b15-8-,16-12-.
What are the key properties of 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide?
3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide has a molecular weight of 303.49 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-N-(2,4,4-trimethylpentan-2-yl)bicyclo[5.1.1]nona-1,6-diene-3-carboxamide is sourced from PubChem (CID 123607408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).