6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione

C17H18O2 — CID 102019109

IUPAC6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione
SMILESC=CCC(C)(C)CC(=O)C#CC(=O)c1ccccc1
InChIInChI=1S/C17H18O2/c1-4-12-17(2,3)13-15(18)10-11-16(19)14-8-6-5-7-9-14/h4-9H,1,12-13H2,2-3H3
InChIKeyKXWJOJDDCZNHAD-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.43
Rot. Bonds5

About 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione

6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione (PubChem CID 102019109) has the molecular formula C17H18O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione.

Molecular Properties

Compound Name6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione
PubChem CID102019109
Molecular FormulaC17H18O2
Molecular Weight254.33 g/mol
Exact Mass254.13
IUPAC Name6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione
SMILESC=CCC(C)(C)CC(=O)C#CC(=O)c1ccccc1
InChIInChI=1S/C17H18O2/c1-4-12-17(2,3)13-15(18)10-11-16(19)14-8-6-5-7-9-14/h4-9H,1,12-13H2,2-3H3
InChIKeyKXWJOJDDCZNHAD-UHFFFAOYSA-N
XLogP3.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione 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 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione?
The IUPAC name of 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione (CID 102019109) is 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione.
What is the SMILES notation for 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione?
The canonical SMILES for 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione is C=CCC(C)(C)CC(=O)C#CC(=O)c1ccccc1.
What is the InChIKey of 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione?
The InChIKey is KXWJOJDDCZNHAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2/c1-4-12-17(2,3)13-15(18)10-11-16(19)14-8-6-5-7-9-14/h4-9H,1,12-13H2,2-3H3.
What are the key properties of 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione?
6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione has a molecular weight of 254.33 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-phenylnon-8-en-2-yne-1,4-dione is sourced from PubChem (CID 102019109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).