3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide

C37H59NO2 — CID 123292226

IUPAC3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide
SMILESCC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C37H59NO2/c1-27(2)12-9-13-28(3)14-10-15-29(4)16-11-17-30(5)18-19-33(31(6)39)20-34(40)38-37-23-32-21-35(7,25-37)24-36(8,22-32)26-37/h12,14,16,18,32-33H,9-11,13,15,17,19-26H2,1-8H3,(H,38,40)
InChIKeyAFJOSUZPRCJVJM-UHFFFAOYSA-N
MW549.88 g/mol
LogP9.98
Rot. Bonds15

About 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide

3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide (PubChem CID 123292226) has the molecular formula C37H59NO2 and a molecular weight of 549.88 g/mol. Its IUPAC name is 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide.

Molecular Properties

Compound Name3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide
PubChem CID123292226
Molecular FormulaC37H59NO2
Molecular Weight549.88 g/mol
Exact Mass549.45
IUPAC Name3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide
SMILESCC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2
InChIInChI=1S/C37H59NO2/c1-27(2)12-9-13-28(3)14-10-15-29(4)16-11-17-30(5)18-19-33(31(6)39)20-34(40)38-37-23-32-21-35(7,25-37)24-36(8,22-32)26-37/h12,14,16,18,32-33H,9-11,13,15,17,19-26H2,1-8H3,(H,38,40)
InChIKeyAFJOSUZPRCJVJM-UHFFFAOYSA-N
XLogP9.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.88
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide?
The IUPAC name of 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide (CID 123292226) is 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide.
What is the SMILES notation for 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide?
The canonical SMILES for 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide is CC(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)CC(=O)NC12CC3CC(C)(CC(C)(C3)C1)C2.
What is the InChIKey of 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide?
The InChIKey is AFJOSUZPRCJVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59NO2/c1-27(2)12-9-13-28(3)14-10-15-29(4)16-11-17-30(5)18-19-33(31(6)39)20-34(40)38-37-23-32-21-35(7,25-37)24-36(8,22-32)26-37/h12,14,16,18,32-33H,9-11,13,15,17,19-26H2,1-8H3,(H,38,40).
What are the key properties of 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide?
3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide has a molecular weight of 549.88 g/mol, XLogP of 9.98, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-N-(3,5-dimethyl-1-adamantyl)-6,10,14,18-tetramethylnonadeca-5,9,13,17-tetraenamide is sourced from PubChem (CID 123292226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).