4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one

C22H39NO — CID 10382193

IUPAC4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
SMILESCCCCCCCCCCCCN1C(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-16-18-13-19(17-21)15-20(14-18)22(23)24/h18-21H,2-17H2,1H3
InChIKeyPBFQSMDBVGNQGT-UHFFFAOYSA-N
MW333.56 g/mol
LogP5.94
Rot. Bonds11

About 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one

4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one (PubChem CID 10382193) has the molecular formula C22H39NO and a molecular weight of 333.56 g/mol. Its IUPAC name is 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one.

Molecular Properties

Compound Name4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
PubChem CID10382193
Molecular FormulaC22H39NO
Molecular Weight333.56 g/mol
Exact Mass333.30
IUPAC Name4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one
SMILESCCCCCCCCCCCCN1C(=O)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-16-18-13-19(17-21)15-20(14-18)22(23)24/h18-21H,2-17H2,1H3
InChIKeyPBFQSMDBVGNQGT-UHFFFAOYSA-N
XLogP5.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.56
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
The IUPAC name of 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one (CID 10382193) is 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one.
What is the SMILES notation for 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
The canonical SMILES for 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one is CCCCCCCCCCCCN1C(=O)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
The InChIKey is PBFQSMDBVGNQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39NO/c1-2-3-4-5-6-7-8-9-10-11-12-23-21-16-18-13-19(17-21)15-20(14-18)22(23)24/h18-21H,2-17H2,1H3.
What are the key properties of 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one?
4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one has a molecular weight of 333.56 g/mol, XLogP of 5.94, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-4-azatricyclo[4.3.1.13,8]undecan-5-one is sourced from PubChem (CID 10382193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).