methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate

C17H26O3 — CID 82554235

IUPACmethyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)CCc1ccc(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-12(2)20-15-9-7-13(8-10-16(18)19-6)11-14(15)17(3,4)5/h7,9,11-12H,8,10H2,1-6H3
InChIKeyPUDJJQJWHIBBPV-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.88
Rot. Bonds5

About methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate

methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate (PubChem CID 82554235) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
PubChem CID82554235
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate
SMILESCOC(=O)CCc1ccc(OC(C)C)c(C(C)(C)C)c1
InChIInChI=1S/C17H26O3/c1-12(2)20-15-9-7-13(8-10-16(18)19-6)11-14(15)17(3,4)5/h7,9,11-12H,8,10H2,1-6H3
InChIKeyPUDJJQJWHIBBPV-UHFFFAOYSA-N
XLogP3.88
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 82553687
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
methyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 3084638
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161
methyl 3-[4-[2-bis[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyloxyethoxy-[2-tert-butyl-4-(3-methoxy-3-oxopropyl)phenoxy]phosphanyl]oxy-3-tert-butylphenyl]propanoate
CID 59498736
2-hydroxyethyl 3-(3-tert-butyl-4-methoxyphenyl)propanoate
CID 21199201
1-(3-tert-butyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82263816
(2-tert-butyl-4-methoxyphenyl) 3-(4-fluorophenyl)propanoate
CID 135369086
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
methyl 2-(2-tert-butyl-4-ethylphenoxy)acetate
CID 28905814
4-(3-tert-butyl-4-methoxyphenyl)butanoic acid
CID 57172546
3-(3-methyl-4-propan-2-yloxyphenyl)propanoic acid
CID 82051538

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate?
The IUPAC name of methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate (CID 82554235) is methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate.
What is the SMILES notation for methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate?
The canonical SMILES for methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate is COC(=O)CCc1ccc(OC(C)C)c(C(C)(C)C)c1.
What is the InChIKey of methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate?
The InChIKey is PUDJJQJWHIBBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)20-15-9-7-13(8-10-16(18)19-6)11-14(15)17(3,4)5/h7,9,11-12H,8,10H2,1-6H3.
What are the key properties of methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate?
methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate has a molecular weight of 278.39 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-tert-butyl-4-propan-2-yloxyphenyl)propanoate is sourced from PubChem (CID 82554235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).