8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C27H49N3O3 — CID 56842942

IUPAC8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O
InChIInChI=1S/C27H49N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)27(28-24(29)33)20-25(3,4)30(22(2)31)26(5,6)21-27/h7-21H2,1-6H3,(H,28,33)
InChIKeyIGNCWWUPXNNJLF-UHFFFAOYSA-N
MW463.71 g/mol
LogP6.18
Rot. Bonds13

About 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 56842942) has the molecular formula C27H49N3O3 and a molecular weight of 463.71 g/mol. Its IUPAC name is 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID56842942
Molecular FormulaC27H49N3O3
Molecular Weight463.71 g/mol
Exact Mass463.38
IUPAC Name8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESCCCCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O
InChIInChI=1S/C27H49N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)27(28-24(29)33)20-25(3,4)30(22(2)31)26(5,6)21-27/h7-21H2,1-6H3,(H,28,33)
InChIKeyIGNCWWUPXNNJLF-UHFFFAOYSA-N
XLogP6.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.71
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 56842942) is 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is CCCCCCCCCCCCCCN1C(=O)NC2(CC(C)(C)N(C(C)=O)C(C)(C)C2)C1=O.
What is the InChIKey of 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is IGNCWWUPXNNJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H49N3O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-29-23(32)27(28-24(29)33)20-25(3,4)30(22(2)31)26(5,6)21-27/h7-21H2,1-6H3,(H,28,33).
What are the key properties of 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 463.71 g/mol, XLogP of 6.18, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-7,7,9,9-tetramethyl-3-tetradecyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 56842942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).