methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate

C17H24O3 — CID 59571490

IUPACmethyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(OCC=C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O3/c1-12(2)9-10-20-15-8-7-13(16(18)19-6)11-14(15)17(3,4)5/h7-9,11H,10H2,1-6H3
InChIKeyPAOJVMDNNJQSLS-UHFFFAOYSA-N
MW276.38 g/mol
LogP4.12
Rot. Bonds4

About methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate

methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate (PubChem CID 59571490) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate.

Molecular Properties

Compound Namemethyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
PubChem CID59571490
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate
SMILESCOC(=O)c1ccc(OCC=C(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H24O3/c1-12(2)9-10-20-15-8-7-13(16(18)19-6)11-14(15)17(3,4)5/h7-9,11H,10H2,1-6H3
InChIKeyPAOJVMDNNJQSLS-UHFFFAOYSA-N
XLogP4.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 3-tert-butyl-4-hydroperoxybenzoate
CID 143859954
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 4-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-(3-methylbut-2-enoxy)benzoate
CID 163019498
methyl 3-acetyl-4-prop-2-enoxybenzoate
CID 97033850
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
methyl 3-tert-butyl-4-formamidobenzoate
CID 168652003
methyl 4-fluoro-3-prop-2-enoxybenzoate
CID 67441936
dimethyl 4-prop-2-enoxybenzene-1,3-dicarboxylate
CID 71377210
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748

Frequently Asked Questions

What is the IUPAC name of methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate?
The IUPAC name of methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate (CID 59571490) is methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate.
What is the SMILES notation for methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate?
The canonical SMILES for methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate is COC(=O)c1ccc(OCC=C(C)C)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate?
The InChIKey is PAOJVMDNNJQSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-12(2)9-10-20-15-8-7-13(16(18)19-6)11-14(15)17(3,4)5/h7-9,11H,10H2,1-6H3.
What are the key properties of methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate?
methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate has a molecular weight of 276.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-tert-butyl-4-(3-methylbut-2-enoxy)benzoate is sourced from PubChem (CID 59571490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).