1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione

C18H23ClO3 — CID 86722002

IUPAC1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione
SMILESCC1(C)CC(C(=O)CC(=O)c2ccc(Cl)cc2)CC(C)(C)O1
InChIInChI=1S/C18H23ClO3/c1-17(2)10-13(11-18(3,4)22-17)16(21)9-15(20)12-5-7-14(19)8-6-12/h5-8,13H,9-11H2,1-4H3
InChIKeyDMSAHOMAVGGZLX-UHFFFAOYSA-N
MW322.83 g/mol
LogP4.47
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione

1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione (PubChem CID 86722002) has the molecular formula C18H23ClO3 and a molecular weight of 322.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione
PubChem CID86722002
Molecular FormulaC18H23ClO3
Molecular Weight322.83 g/mol
Exact Mass322.13
IUPAC Name1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione
SMILESCC1(C)CC(C(=O)CC(=O)c2ccc(Cl)cc2)CC(C)(C)O1
InChIInChI=1S/C18H23ClO3/c1-17(2)10-13(11-18(3,4)22-17)16(21)9-15(20)12-5-7-14(19)8-6-12/h5-8,13H,9-11H2,1-4H3
InChIKeyDMSAHOMAVGGZLX-UHFFFAOYSA-N
XLogP4.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.83
LogP ≤ 54.47
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-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione?
The IUPAC name of 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione (CID 86722002) is 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione?
The canonical SMILES for 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione is CC1(C)CC(C(=O)CC(=O)c2ccc(Cl)cc2)CC(C)(C)O1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione?
The InChIKey is DMSAHOMAVGGZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO3/c1-17(2)10-13(11-18(3,4)22-17)16(21)9-15(20)12-5-7-14(19)8-6-12/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione?
1-(4-chlorophenyl)-3-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione has a molecular weight of 322.83 g/mol, XLogP of 4.47, 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-(2,2,6,6-tetramethyloxan-4-yl)propane-1,3-dione is sourced from PubChem (CID 86722002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).