quinoline;2,2,6,6-tetramethylheptane-3,5-dione

C20H27NO2 — CID 158551998

IUPACquinoline;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.c1ccc2ncccc2c1
InChIInChI=1S/C11H20O2.C9H7N/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-9-8(4-1)5-3-7-10-9/h7H2,1-6H3;1-7H
InChIKeyHPVJYJWEJRYVKV-UHFFFAOYSA-N
MW313.44 g/mol
LogP4.84
Rot. Bonds2

About quinoline;2,2,6,6-tetramethylheptane-3,5-dione

quinoline;2,2,6,6-tetramethylheptane-3,5-dione (PubChem CID 158551998) has the molecular formula C20H27NO2 and a molecular weight of 313.44 g/mol. Its IUPAC name is quinoline;2,2,6,6-tetramethylheptane-3,5-dione.

Molecular Properties

Compound Namequinoline;2,2,6,6-tetramethylheptane-3,5-dione
PubChem CID158551998
Molecular FormulaC20H27NO2
Molecular Weight313.44 g/mol
Exact Mass313.20
IUPAC Namequinoline;2,2,6,6-tetramethylheptane-3,5-dione
SMILESCC(C)(C)C(=O)CC(=O)C(C)(C)C.c1ccc2ncccc2c1
InChIInChI=1S/C11H20O2.C9H7N/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-9-8(4-1)5-3-7-10-9/h7H2,1-6H3;1-7H
InChIKeyHPVJYJWEJRYVKV-UHFFFAOYSA-N
XLogP4.84
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of quinoline;2,2,6,6-tetramethylheptane-3,5-dione?
The IUPAC name of quinoline;2,2,6,6-tetramethylheptane-3,5-dione (CID 158551998) is quinoline;2,2,6,6-tetramethylheptane-3,5-dione.
What is the SMILES notation for quinoline;2,2,6,6-tetramethylheptane-3,5-dione?
The canonical SMILES for quinoline;2,2,6,6-tetramethylheptane-3,5-dione is CC(C)(C)C(=O)CC(=O)C(C)(C)C.c1ccc2ncccc2c1.
What is the InChIKey of quinoline;2,2,6,6-tetramethylheptane-3,5-dione?
The InChIKey is HPVJYJWEJRYVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.C9H7N/c1-10(2,3)8(12)7-9(13)11(4,5)6;1-2-6-9-8(4-1)5-3-7-10-9/h7H2,1-6H3;1-7H.
What are the key properties of quinoline;2,2,6,6-tetramethylheptane-3,5-dione?
quinoline;2,2,6,6-tetramethylheptane-3,5-dione has a molecular weight of 313.44 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for quinoline;2,2,6,6-tetramethylheptane-3,5-dione is sourced from PubChem (CID 158551998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).