[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate

C18H18O4 — CID 10827931

IUPAC[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2=C(C)C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C18H18O4/c1-10-11(2)18(21)16(12(3)17(10)20)9-14-5-7-15(8-6-14)22-13(4)19/h5-8H,9H2,1-4H3
InChIKeyGSMPQXWIBUEONS-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.96
Rot. Bonds3

About [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate

[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate (PubChem CID 10827931) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate
PubChem CID10827931
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(CC2=C(C)C(=O)C(C)=C(C)C2=O)cc1
InChIInChI=1S/C18H18O4/c1-10-11(2)18(21)16(12(3)17(10)20)9-14-5-7-15(8-6-14)22-13(4)19/h5-8H,9H2,1-4H3
InChIKeyGSMPQXWIBUEONS-UHFFFAOYSA-N
XLogP2.96
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[6-(4,5-dimethoxy-2-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hexyl]phenyl] acetate
CID 14822010
[4-[[4-[4-[(4-methoxyphenyl)methyl]phenoxy]carbonyloxyphenyl]methyl]phenyl] acetate
CID 158229898
[4-[(2-chloro-5-methylphenyl)methyl]phenyl] acetate
CID 123825546
(4-methylphenyl) 2-(4-acetyloxyphenyl)acetate
CID 167274281
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 129154972
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
[4-[(dimethylamino)methyl]phenyl] acetate
CID 102268693
(4-methylphenyl) acetate;zinc
CID 159589232
(4-acetyloxyphenyl) acetate;ethanamine
CID 160806185
[4-(acetamidomethyl)phenyl] acetate
CID 15576450
ethane;[4-(3-methyl-2-oxobutyl)phenyl] acetate
CID 163399694

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate?
The IUPAC name of [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate (CID 10827931) is [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate.
What is the SMILES notation for [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate?
The canonical SMILES for [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate is CC(=O)Oc1ccc(CC2=C(C)C(=O)C(C)=C(C)C2=O)cc1.
What is the InChIKey of [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate?
The InChIKey is GSMPQXWIBUEONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-10-11(2)18(21)16(12(3)17(10)20)9-14-5-7-15(8-6-14)22-13(4)19/h5-8H,9H2,1-4H3.
What are the key properties of [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate?
[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate has a molecular weight of 298.34 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenyl] acetate is sourced from PubChem (CID 10827931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).