(4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate

C14H20O4 — CID 143775458

IUPAC(4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate
SMILESCOc1ccc(COOC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C14H20O4/c1-14(2,3)9-13(15)18-17-10-11-5-7-12(16-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyOAFKHVGYVCMVQT-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.11
Rot. Bonds5

About (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate

(4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate (PubChem CID 143775458) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate
PubChem CID143775458
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name(4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate
SMILESCOc1ccc(COOC(=O)CC(C)(C)C)cc1
InChIInChI=1S/C14H20O4/c1-14(2,3)9-13(15)18-17-10-11-5-7-12(16-4)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyOAFKHVGYVCMVQT-UHFFFAOYSA-N
XLogP3.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 3434751
methyl 2-[(4-methoxyphenyl)methoxy]-2-methylpropanoate
CID 59570909
(4-methoxyphenyl)methyl 2-(4-tert-butylphenyl)acetate
CID 20537091
(4-methoxyphenyl)methyl 2-bromoacetate
CID 10587465
bis[(4-methoxyphenyl)methyl] 2,2-dihydroxypropanedioate
CID 19075817
(4-methoxyphenyl)methyl 2-hydroxy-2,2-diphenylacetate
CID 16577341
(4-methoxyphenyl)methyl 2-amino-3,3-dimethylbutanoate
CID 61304700
1-methoxy-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 11206354
(4-methoxyphenyl)methyl silylformate
CID 123289214
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
N'-(3,3-dimethylbutanoyl)-4-methoxybenzohydrazide
CID 27169274
(4-methoxyphenyl)methyl 3-amino-2-hydroxy-2-methylpropanoate
CID 66172841

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate?
The IUPAC name of (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate (CID 143775458) is (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate.
What is the SMILES notation for (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate?
The canonical SMILES for (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate is COc1ccc(COOC(=O)CC(C)(C)C)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate?
The InChIKey is OAFKHVGYVCMVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-14(2,3)9-13(15)18-17-10-11-5-7-12(16-4)8-6-11/h5-8H,9-10H2,1-4H3.
What are the key properties of (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate?
(4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate has a molecular weight of 252.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 3,3-dimethylbutaneperoxoate is sourced from PubChem (CID 143775458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).