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

C22H26O5 — CID 10761681

IUPACtert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate
SMILESCC1=C(C)C(=O)C(Cc2ccc(OCC(=O)OC(C)(C)C)cc2)=C(C)C1=O
InChIInChI=1S/C22H26O5/c1-13-14(2)21(25)18(15(3)20(13)24)11-16-7-9-17(10-8-16)26-12-19(23)27-22(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyKYIOKCYQWLDJDZ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.75
Rot. Bonds5

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

tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate (PubChem CID 10761681) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate
PubChem CID10761681
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Nametert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate
SMILESCC1=C(C)C(=O)C(Cc2ccc(OCC(=O)OC(C)(C)C)cc2)=C(C)C1=O
InChIInChI=1S/C22H26O5/c1-13-14(2)21(25)18(15(3)20(13)24)11-16-7-9-17(10-8-16)26-12-19(23)27-22(4,5)6/h7-10H,11-12H2,1-6H3
InChIKeyKYIOKCYQWLDJDZ-UHFFFAOYSA-N
XLogP3.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
tert-butyl 2-[4-(4,4,4-trifluoro-3-oxobutyl)phenoxy]acetate
CID 57301381
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[4-(4-methylphenyl)sulfonyloxyphenoxy]acetate
CID 142641584
ethyl 3-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]methylamino]propanoate
CID 118176664

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate (CID 10761681) is tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate is CC1=C(C)C(=O)C(Cc2ccc(OCC(=O)OC(C)(C)C)cc2)=C(C)C1=O.
What is the InChIKey of tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate?
The InChIKey is KYIOKCYQWLDJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O5/c1-13-14(2)21(25)18(15(3)20(13)24)11-16-7-9-17(10-8-16)26-12-19(23)27-22(4,5)6/h7-10H,11-12H2,1-6H3.
What are the key properties of tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate?
tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate has a molecular weight of 370.45 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2,4,5-trimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)methyl]phenoxy]acetate is sourced from PubChem (CID 10761681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).