methyl 3,4,5-tri(propan-2-yl)benzoate

C17H26O2 — CID 166806924

IUPACmethyl 3,4,5-tri(propan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)C)c(C(C)C)c(C(C)C)c1
InChIInChI=1S/C17H26O2/c1-10(2)14-8-13(17(18)19-7)9-15(11(3)4)16(14)12(5)6/h8-12H,1-7H3
InChIKeyHAIVHRLWWYVSLX-UHFFFAOYSA-N
MW262.39 g/mol
LogP4.84
Rot. Bonds4

About methyl 3,4,5-tri(propan-2-yl)benzoate

methyl 3,4,5-tri(propan-2-yl)benzoate (PubChem CID 166806924) has the molecular formula C17H26O2 and a molecular weight of 262.39 g/mol. Its IUPAC name is methyl 3,4,5-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3,4,5-tri(propan-2-yl)benzoate
PubChem CID166806924
Molecular FormulaC17H26O2
Molecular Weight262.39 g/mol
Exact Mass262.19
IUPAC Namemethyl 3,4,5-tri(propan-2-yl)benzoate
SMILESCOC(=O)c1cc(C(C)C)c(C(C)C)c(C(C)C)c1
InChIInChI=1S/C17H26O2/c1-10(2)14-8-13(17(18)19-7)9-15(11(3)4)16(14)12(5)6/h8-12H,1-7H3
InChIKeyHAIVHRLWWYVSLX-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.39
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-iodo-3-propan-2-ylbenzoate
CID 134691911
methyl 4-tert-butyl-3-propan-2-ylbenzoate
CID 59300556
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
methyl 3-bromo-4-hydroxy-5-(1-hydroxyethyl)benzoate
CID 163691960
methyl 3-acetamido-4-propan-2-ylbenzoate
CID 100666592
methyl 4-hydroxy-3-(1-hydroxyethyl)-5-methoxybenzoate
CID 117325019
dimethyl 2,6-dihydroxybenzene-1,4-dicarboxylate
CID 11790883
methyl 3-fluoro-5-propan-2-ylbenzoate
CID 103186417
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-methyl-5-(2-propan-2-ylphenyl)benzoate
CID 70085753
methyl 4-[2,5-di(propan-2-yl)benzoyl]benzoate
CID 71377628
methyl 3-hydroxy-5-(2-methylpropyl)benzoate
CID 58528877

Frequently Asked Questions

What is the IUPAC name of methyl 3,4,5-tri(propan-2-yl)benzoate?
The IUPAC name of methyl 3,4,5-tri(propan-2-yl)benzoate (CID 166806924) is methyl 3,4,5-tri(propan-2-yl)benzoate.
What is the SMILES notation for methyl 3,4,5-tri(propan-2-yl)benzoate?
The canonical SMILES for methyl 3,4,5-tri(propan-2-yl)benzoate is COC(=O)c1cc(C(C)C)c(C(C)C)c(C(C)C)c1.
What is the InChIKey of methyl 3,4,5-tri(propan-2-yl)benzoate?
The InChIKey is HAIVHRLWWYVSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2/c1-10(2)14-8-13(17(18)19-7)9-15(11(3)4)16(14)12(5)6/h8-12H,1-7H3.
What are the key properties of methyl 3,4,5-tri(propan-2-yl)benzoate?
methyl 3,4,5-tri(propan-2-yl)benzoate has a molecular weight of 262.39 g/mol, XLogP of 4.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4,5-tri(propan-2-yl)benzoate is sourced from PubChem (CID 166806924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).