6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione

C16H17ClO4 — CID 587311

IUPAC6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C16H17ClO4/c1-15(2)12(21-14(20)16(3,4)13(15)19)11(18)9-5-7-10(17)8-6-9/h5-8,12H,1-4H3
InChIKeyDGWRLEAOTJPAKA-UHFFFAOYSA-N
MW308.76 g/mol
LogP3.07
Rot. Bonds2

About 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione

6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione (PubChem CID 587311) has the molecular formula C16H17ClO4 and a molecular weight of 308.76 g/mol. Its IUPAC name is 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione.

Molecular Properties

Compound Name6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione
PubChem CID587311
Molecular FormulaC16H17ClO4
Molecular Weight308.76 g/mol
Exact Mass308.08
IUPAC Name6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione
SMILESCC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O
InChIInChI=1S/C16H17ClO4/c1-15(2)12(21-14(20)16(3,4)13(15)19)11(18)9-5-7-10(17)8-6-9/h5-8,12H,1-4H3
InChIKeyDGWRLEAOTJPAKA-UHFFFAOYSA-N
XLogP3.07
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The IUPAC name of 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione (CID 587311) is 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione.
What is the SMILES notation for 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The canonical SMILES for 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione is CC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O.
What is the InChIKey of 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione?
The InChIKey is DGWRLEAOTJPAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO4/c1-15(2)12(21-14(20)16(3,4)13(15)19)11(18)9-5-7-10(17)8-6-9/h5-8,12H,1-4H3.
What are the key properties of 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione?
6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione has a molecular weight of 308.76 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobenzoyl)-3,3,5,5-tetramethyloxane-2,4-dione is sourced from PubChem (CID 587311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).