6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

C17H21FO3 — CID 54141464

IUPAC6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1c(F)cccc1CCC1(C(C)C)CC(=O)CC(=O)O1
InChIInChI=1S/C17H21FO3/c1-11(2)17(10-14(19)9-16(20)21-17)8-7-13-5-4-6-15(18)12(13)3/h4-6,11H,7-10H2,1-3H3
InChIKeyOBJXZNOAIXKEEK-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.37
Rot. Bonds4

About 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione

6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (PubChem CID 54141464) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
PubChem CID54141464
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione
SMILESCc1c(F)cccc1CCC1(C(C)C)CC(=O)CC(=O)O1
InChIInChI=1S/C17H21FO3/c1-11(2)17(10-14(19)9-16(20)21-17)8-7-13-5-4-6-15(18)12(13)3/h4-6,11H,7-10H2,1-3H3
InChIKeyOBJXZNOAIXKEEK-UHFFFAOYSA-N
XLogP3.37
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione (CID 54141464) is 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is Cc1c(F)cccc1CCC1(C(C)C)CC(=O)CC(=O)O1.
What is the InChIKey of 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
The InChIKey is OBJXZNOAIXKEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c1-11(2)17(10-14(19)9-16(20)21-17)8-7-13-5-4-6-15(18)12(13)3/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione?
6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione has a molecular weight of 292.35 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluoro-2-methylphenyl)ethyl]-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54141464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).