2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione

C25H38O3 — CID 127029708

IUPAC2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione
SMILESCC(C)=CCCC1=CCC2(C(=O)C(C)(C)C(=O)C(C)(C)C2=O)C(CC(C)C)C1
InChIInChI=1S/C25H38O3/c1-16(2)10-9-11-18-12-13-25(19(15-18)14-17(3)4)21(27)23(5,6)20(26)24(7,8)22(25)28/h10,12,17,19H,9,11,13-15H2,1-8H3
InChIKeyTWGHLFMURTVYAB-UHFFFAOYSA-N
MW386.58 g/mol
LogP5.88
Rot. Bonds5

About 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione

2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione (PubChem CID 127029708) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione.

Molecular Properties

Compound Name2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione
PubChem CID127029708
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione
SMILESCC(C)=CCCC1=CCC2(C(=O)C(C)(C)C(=O)C(C)(C)C2=O)C(CC(C)C)C1
InChIInChI=1S/C25H38O3/c1-16(2)10-9-11-18-12-13-25(19(15-18)14-17(3)4)21(27)23(5,6)20(26)24(7,8)22(25)28/h10,12,17,19H,9,11,13-15H2,1-8H3
InChIKeyTWGHLFMURTVYAB-UHFFFAOYSA-N
XLogP5.88
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione?
The IUPAC name of 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione (CID 127029708) is 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione.
What is the SMILES notation for 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione?
The canonical SMILES for 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione is CC(C)=CCCC1=CCC2(C(=O)C(C)(C)C(=O)C(C)(C)C2=O)C(CC(C)C)C1.
What is the InChIKey of 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione?
The InChIKey is TWGHLFMURTVYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O3/c1-16(2)10-9-11-18-12-13-25(19(15-18)14-17(3)4)21(27)23(5,6)20(26)24(7,8)22(25)28/h10,12,17,19H,9,11,13-15H2,1-8H3.
What are the key properties of 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione?
2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione has a molecular weight of 386.58 g/mol, XLogP of 5.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4,4-tetramethyl-9-(4-methylpent-3-enyl)-11-(2-methylpropyl)spiro[5.5]undec-8-ene-1,3,5-trione is sourced from PubChem (CID 127029708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).