2-ethyl-2-methyl-7-pentylchromene-5,8-dione

C17H22O3 — CID 154934568

IUPAC2-ethyl-2-methyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CC)C=C2)C1=O
InChIInChI=1S/C17H22O3/c1-4-6-7-8-12-11-14(18)13-9-10-17(3,5-2)20-16(13)15(12)19/h9-11H,4-8H2,1-3H3
InChIKeyPRQWFTQHLJSWKX-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.65
Rot. Bonds5

About 2-ethyl-2-methyl-7-pentylchromene-5,8-dione

2-ethyl-2-methyl-7-pentylchromene-5,8-dione (PubChem CID 154934568) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2-ethyl-2-methyl-7-pentylchromene-5,8-dione.

Molecular Properties

Compound Name2-ethyl-2-methyl-7-pentylchromene-5,8-dione
PubChem CID154934568
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name2-ethyl-2-methyl-7-pentylchromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(C)(CC)C=C2)C1=O
InChIInChI=1S/C17H22O3/c1-4-6-7-8-12-11-14(18)13-9-10-17(3,5-2)20-16(13)15(12)19/h9-11H,4-8H2,1-3H3
InChIKeyPRQWFTQHLJSWKX-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-methyl-7-pentylchromene-5,8-dione?
The IUPAC name of 2-ethyl-2-methyl-7-pentylchromene-5,8-dione (CID 154934568) is 2-ethyl-2-methyl-7-pentylchromene-5,8-dione.
What is the SMILES notation for 2-ethyl-2-methyl-7-pentylchromene-5,8-dione?
The canonical SMILES for 2-ethyl-2-methyl-7-pentylchromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(C)(CC)C=C2)C1=O.
What is the InChIKey of 2-ethyl-2-methyl-7-pentylchromene-5,8-dione?
The InChIKey is PRQWFTQHLJSWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-4-6-7-8-12-11-14(18)13-9-10-17(3,5-2)20-16(13)15(12)19/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-2-methyl-7-pentylchromene-5,8-dione?
2-ethyl-2-methyl-7-pentylchromene-5,8-dione has a molecular weight of 274.36 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-methyl-7-pentylchromene-5,8-dione is sourced from PubChem (CID 154934568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).