(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate

C27H34O8 — CID 141261991

IUPAC(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate
SMILESCCC(COOC(=O)Oc1cccc(C(C)(C)C)c1)C(=O)OC(=O)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C27H34O8/c1-8-18(17-31-35-25(30)33-22-14-10-12-20(16-22)27(5,6)7)23(28)34-24(29)32-21-13-9-11-19(15-21)26(2,3)4/h9-16,18H,8,17H2,1-7H3
InChIKeyRBARVKXLFAKBMP-UHFFFAOYSA-N
MW486.56 g/mol
LogP6.50
Rot. Bonds7

About (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate

(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate (PubChem CID 141261991) has the molecular formula C27H34O8 and a molecular weight of 486.56 g/mol. Its IUPAC name is (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate.

Molecular Properties

Compound Name(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate
PubChem CID141261991
Molecular FormulaC27H34O8
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate
SMILESCCC(COOC(=O)Oc1cccc(C(C)(C)C)c1)C(=O)OC(=O)Oc1cccc(C(C)(C)C)c1
InChIInChI=1S/C27H34O8/c1-8-18(17-31-35-25(30)33-22-14-10-12-20(16-22)27(5,6)7)23(28)34-24(29)32-21-13-9-11-19(15-21)26(2,3)4/h9-16,18H,8,17H2,1-7H3
InChIKeyRBARVKXLFAKBMP-UHFFFAOYSA-N
XLogP6.50
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(3-tert-butylphenyl) 1-fluoroethyl carbonate
CID 67160680
ethyl 2-(3-tert-butylphenoxy)butanoate
CID 63001634
3-(3-tert-butylphenoxy)pentanethioamide
CID 43368943
1-(3-tert-butylphenoxy)-3,3-dimethylbutan-2-amine
CID 43351797
chloromethyl [3-[1-(dimethylamino)-2-methylpropan-2-yl]phenyl] carbonate
CID 54044826
2-(3-tert-butylphenoxy)-N'-hydroxybutanimidamide
CID 76915790
3-(3-tert-butylphenoxy)butan-1-amine
CID 70646087
3-amino-2-(3-tert-butylphenoxy)-4,4-dimethylpentan-1-ol
CID 114358144
2-(3-tert-butylphenoxy)-N-[3-(propanoylamino)phenyl]propanamide
CID 55774306
methyl 2-amino-4-(3-tert-butylphenoxy)-2-methylpentanoate
CID 64708339
(2S)-2-(3-propan-2-yloxyphenyl)pentan-2-ol
CID 97048457
2-(3-tert-butylphenoxy)ethyl acetate
CID 20619578

Frequently Asked Questions

What is the IUPAC name of (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate?
The IUPAC name of (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate (CID 141261991) is (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate.
What is the SMILES notation for (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate?
The canonical SMILES for (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate is CCC(COOC(=O)Oc1cccc(C(C)(C)C)c1)C(=O)OC(=O)Oc1cccc(C(C)(C)C)c1.
What is the InChIKey of (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate?
The InChIKey is RBARVKXLFAKBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O8/c1-8-18(17-31-35-25(30)33-22-14-10-12-20(16-22)27(5,6)7)23(28)34-24(29)32-21-13-9-11-19(15-21)26(2,3)4/h9-16,18H,8,17H2,1-7H3.
What are the key properties of (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate?
(3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate has a molecular weight of 486.56 g/mol, XLogP of 6.50, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-tert-butylphenoxy)carbonyl 2-[(3-tert-butylphenoxy)carbonylperoxymethyl]butanoate is sourced from PubChem (CID 141261991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).