[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate

C22H20O4 — CID 46904830

IUPAC[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C22H20O4/c1-22(2)13-18(23)12-19(20(22)24)16-10-8-15(9-11-16)14-26-21(25)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyDSGHHJWVVKGFNI-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.00
Rot. Bonds4

About [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate

[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate (PubChem CID 46904830) has the molecular formula C22H20O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate.

Molecular Properties

Compound Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate
PubChem CID46904830
Molecular FormulaC22H20O4
Molecular Weight348.40 g/mol
Exact Mass348.14
IUPAC Name[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate
SMILESCC1(C)CC(=O)C=C(c2ccc(COC(=O)c3ccccc3)cc2)C1=O
InChIInChI=1S/C22H20O4/c1-22(2)13-18(23)12-19(20(22)24)16-10-8-15(9-11-16)14-26-21(25)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3
InChIKeyDSGHHJWVVKGFNI-UHFFFAOYSA-N
XLogP4.00
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl Benzoate
CID 2345
Dicyclohexyl phthalate
CID 6777
Butyl Benzyl Phthalate
CID 2347
Dimethyl terephthalate
CID 8441
Di-(2-ethylhexyl) terephthalate
CID 22932
Hexyl benzoate
CID 23235
Phenethyl Benzoate
CID 7194
3-Hexenyl benzoate, (3Z)-
CID 5367706
Methyl 4-methylbenzoate
CID 7455
Di-O-benzoyldiethylene glycol
CID 8437
Glyceryl tribenzoate
CID 61156
Propylene glycol dibenzoate
CID 517637

Frequently Asked Questions

What is the IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate?
The IUPAC name of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate (CID 46904830) is [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate.
What is the SMILES notation for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate?
The canonical SMILES for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate is CC1(C)CC(=O)C=C(c2ccc(COC(=O)c3ccccc3)cc2)C1=O.
What is the InChIKey of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate?
The InChIKey is DSGHHJWVVKGFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O4/c1-22(2)13-18(23)12-19(20(22)24)16-10-8-15(9-11-16)14-26-21(25)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3.
What are the key properties of [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate?
[4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate has a molecular weight of 348.40 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,5-dimethyl-3,6-dioxocyclohexen-1-yl)phenyl]methyl benzoate is sourced from PubChem (CID 46904830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).