2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione

C16H24O2 — CID 141279225

IUPAC2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione
SMILESCCC(C)=CCCC(C)=CCC1C(=O)CCC1=O
InChIInChI=1S/C16H24O2/c1-4-12(2)6-5-7-13(3)8-9-14-15(17)10-11-16(14)18/h6,8,14H,4-5,7,9-11H2,1-3H3
InChIKeyZACGJISTAYIBJT-UHFFFAOYSA-N
MW248.37 g/mol
LogP4.01
Rot. Bonds6

About 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione

2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione (PubChem CID 141279225) has the molecular formula C16H24O2 and a molecular weight of 248.37 g/mol. Its IUPAC name is 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione
PubChem CID141279225
Molecular FormulaC16H24O2
Molecular Weight248.37 g/mol
Exact Mass248.18
IUPAC Name2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione
SMILESCCC(C)=CCCC(C)=CCC1C(=O)CCC1=O
InChIInChI=1S/C16H24O2/c1-4-12(2)6-5-7-13(3)8-9-14-15(17)10-11-16(14)18/h6,8,14H,4-5,7,9-11H2,1-3H3
InChIKeyZACGJISTAYIBJT-UHFFFAOYSA-N
XLogP4.01
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione (CID 141279225) is 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione is CCC(C)=CCCC(C)=CCC1C(=O)CCC1=O.
What is the InChIKey of 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione?
The InChIKey is ZACGJISTAYIBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2/c1-4-12(2)6-5-7-13(3)8-9-14-15(17)10-11-16(14)18/h6,8,14H,4-5,7,9-11H2,1-3H3.
What are the key properties of 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione?
2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione has a molecular weight of 248.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethylnona-2,6-dienyl)cyclopentane-1,3-dione is sourced from PubChem (CID 141279225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).