3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione

C17H23NO3 — CID 2794541

IUPAC3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione
SMILESCCCCCCCC1(O)C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C17H23NO3/c1-3-4-5-6-9-12-17(21)15(19)13-10-7-8-11-14(13)18(2)16(17)20/h7-8,10-11,21H,3-6,9,12H2,1-2H3
InChIKeyHKDACYWMQHJXMD-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.94
Rot. Bonds6

About 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione

3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione (PubChem CID 2794541) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione
PubChem CID2794541
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione
SMILESCCCCCCCC1(O)C(=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C17H23NO3/c1-3-4-5-6-9-12-17(21)15(19)13-10-7-8-11-14(13)18(2)16(17)20/h7-8,10-11,21H,3-6,9,12H2,1-2H3
InChIKeyHKDACYWMQHJXMD-UHFFFAOYSA-N
XLogP2.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-butyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 7067612
3-ethyl-3-hydroxy-1-methylquinoline-2,4-dione
CID 2785100
1-benzyl-3-butyl-3-hydroxyquinoline-2,4-dione
CID 12033042
3-heptyl-3-hydroxy-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene-2,4-dione
CID 2794370
ethyl (2E)-2-(3-butyl-3-hydroxy-1-methyl-2-oxoquinolin-4-ylidene)acetate
CID 10615422
5-dodecyl-5-hydroxy-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 101170696
3-hydroxy-1-methyl-3-phenylquinoline-2,4-dione
CID 2784777
3a-pentyl-1H-pyrrolo[1,2-a]indol-4-one
CID 122207280
3-hydroxy-3-octyl-1H-indol-2-one
CID 83036797
(3R)-1-butyl-3-chloro-3-methylquinoline-2,4-dione
CID 7003892
1-butyl-3-chloro-3-ethylquinoline-2,4-dione
CID 2786540
1-butyl-3-chloro-3-phenylquinoline-2,4-dione
CID 2780323

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione?
The IUPAC name of 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione (CID 2794541) is 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione.
What is the SMILES notation for 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione?
The canonical SMILES for 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione is CCCCCCCC1(O)C(=O)c2ccccc2N(C)C1=O.
What is the InChIKey of 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione?
The InChIKey is HKDACYWMQHJXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-3-4-5-6-9-12-17(21)15(19)13-10-7-8-11-14(13)18(2)16(17)20/h7-8,10-11,21H,3-6,9,12H2,1-2H3.
What are the key properties of 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione?
3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione has a molecular weight of 289.38 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-3-hydroxy-1-methylquinoline-2,4-dione is sourced from PubChem (CID 2794541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).