1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione

C16H19ClO3 — CID 123222998

IUPAC1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione
SMILESCC1(C)CC(C(=O)CC(=O)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C16H19ClO3/c1-16(2)10-12(7-8-20-16)15(19)9-14(18)11-3-5-13(17)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyRTQZHSSTDVZIIE-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.69
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione

1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione (PubChem CID 123222998) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione
PubChem CID123222998
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione
SMILESCC1(C)CC(C(=O)CC(=O)c2ccc(Cl)cc2)CCO1
InChIInChI=1S/C16H19ClO3/c1-16(2)10-12(7-8-20-16)15(19)9-14(18)11-3-5-13(17)6-4-11/h3-6,12H,7-10H2,1-2H3
InChIKeyRTQZHSSTDVZIIE-UHFFFAOYSA-N
XLogP3.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.69
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 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione (CID 123222998) is 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione is CC1(C)CC(C(=O)CC(=O)c2ccc(Cl)cc2)CCO1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione?
The InChIKey is RTQZHSSTDVZIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-16(2)10-12(7-8-20-16)15(19)9-14(18)11-3-5-13(17)6-4-11/h3-6,12H,7-10H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione?
1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione has a molecular weight of 294.78 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(2,2-dimethyloxan-4-yl)propane-1,3-dione is sourced from PubChem (CID 123222998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).