(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione

C14H16O3 — CID 98599522

IUPAC(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione
SMILESCC(C)c1ccc([C@H]2CCC(=O)OC2=O)cc1
InChIInChI=1S/C14H16O3/c1-9(2)10-3-5-11(6-4-10)12-7-8-13(15)17-14(12)16/h3-6,9,12H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyMOEVYBHRQCRAJH-GFCCVEGCSA-N
MW232.28 g/mol
LogP2.76
Rot. Bonds2

About (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione

(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione (PubChem CID 98599522) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione.

Molecular Properties

Compound Name(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione
PubChem CID98599522
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione
SMILESCC(C)c1ccc([C@H]2CCC(=O)OC2=O)cc1
InChIInChI=1S/C14H16O3/c1-9(2)10-3-5-11(6-4-10)12-7-8-13(15)17-14(12)16/h3-6,9,12H,7-8H2,1-2H3/t12-/m1/s1
InChIKeyMOEVYBHRQCRAJH-GFCCVEGCSA-N
XLogP2.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.76
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 (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione?
The IUPAC name of (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione (CID 98599522) is (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione.
What is the SMILES notation for (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione?
The canonical SMILES for (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione is CC(C)c1ccc([C@H]2CCC(=O)OC2=O)cc1.
What is the InChIKey of (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione?
The InChIKey is MOEVYBHRQCRAJH-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16O3/c1-9(2)10-3-5-11(6-4-10)12-7-8-13(15)17-14(12)16/h3-6,9,12H,7-8H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione?
(3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione has a molecular weight of 232.28 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-propan-2-ylphenyl)oxane-2,6-dione is sourced from PubChem (CID 98599522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).