8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

C16H25N3O3 — CID 70593626

IUPAC8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC/C=C/C(=O)N1C(C)(C)CC2(CC1(C)C)NC(=O)N(C)C2=O
InChIInChI=1S/C16H25N3O3/c1-7-8-11(20)19-14(2,3)9-16(10-15(19,4)5)12(21)18(6)13(22)17-16/h7-8H,9-10H2,1-6H3,(H,17,22)/b8-7+
InChIKeySDOHFQLUHZJOTM-BQYQJAHWSA-N
MW307.39 g/mol
LogP1.66
Rot. Bonds1

About 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (PubChem CID 70593626) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.

Molecular Properties

Compound Name8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
PubChem CID70593626
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
SMILESC/C=C/C(=O)N1C(C)(C)CC2(CC1(C)C)NC(=O)N(C)C2=O
InChIInChI=1S/C16H25N3O3/c1-7-8-11(20)19-14(2,3)9-16(10-15(19,4)5)12(21)18(6)13(22)17-16/h7-8H,9-10H2,1-6H3,(H,17,22)/b8-7+
InChIKeySDOHFQLUHZJOTM-BQYQJAHWSA-N
XLogP1.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The IUPAC name of 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione (CID 70593626) is 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione.
What is the SMILES notation for 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The canonical SMILES for 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is C/C=C/C(=O)N1C(C)(C)CC2(CC1(C)C)NC(=O)N(C)C2=O.
What is the InChIKey of 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
The InChIKey is SDOHFQLUHZJOTM-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-7-8-11(20)19-14(2,3)9-16(10-15(19,4)5)12(21)18(6)13(22)17-16/h7-8H,9-10H2,1-6H3,(H,17,22)/b8-7+.
What are the key properties of 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione?
8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione has a molecular weight of 307.39 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-but-2-enoyl]-3,7,7,9,9-pentamethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione is sourced from PubChem (CID 70593626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).