methyl 3-(3,5-ditert-butylphenoxy)propanoate

C18H28O3 — CID 43132278

IUPACmethyl 3-(3,5-ditert-butylphenoxy)propanoate
SMILESCOC(=O)CCOc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-17(2,3)13-10-14(18(4,5)6)12-15(11-13)21-9-8-16(19)20-7/h10-12H,8-9H2,1-7H3
InChIKeyNVEGMCWPZOGTNV-UHFFFAOYSA-N
MW292.42 g/mol
LogP4.22
Rot. Bonds4

About methyl 3-(3,5-ditert-butylphenoxy)propanoate

methyl 3-(3,5-ditert-butylphenoxy)propanoate (PubChem CID 43132278) has the molecular formula C18H28O3 and a molecular weight of 292.42 g/mol. Its IUPAC name is methyl 3-(3,5-ditert-butylphenoxy)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-ditert-butylphenoxy)propanoate
PubChem CID43132278
Molecular FormulaC18H28O3
Molecular Weight292.42 g/mol
Exact Mass292.20
IUPAC Namemethyl 3-(3,5-ditert-butylphenoxy)propanoate
SMILESCOC(=O)CCOc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O3/c1-17(2,3)13-10-14(18(4,5)6)12-15(11-13)21-9-8-16(19)20-7/h10-12H,8-9H2,1-7H3
InChIKeyNVEGMCWPZOGTNV-UHFFFAOYSA-N
XLogP4.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 3-(3,5-ditert-butylphenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-(3-tert-butylphenoxy)propanoate
CID 116659158
1-butoxy-3,5-ditert-butylbenzene
CID 57175272
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
methyl 3-(3-chlorophenoxy)propanoate
CID 28940074
methyl 3-(3-fluorophenoxy)propanoate
CID 28889468
3-[4-[tris(3,5-ditert-butylphenyl)methyl]phenoxy]propanoic acid
CID 102176985
1,3-ditert-butyl-5-[(3,5-ditert-butylphenoxy)methoxy]benzene
CID 21044549
1-(3,5-ditert-butylphenoxy)butan-2-one
CID 63567284
methyl 3-(6-bromonaphthalen-2-yl)oxypropanoate
CID 28879850
methyl 3-(4-carbamoylphenoxy)propanoate
CID 28879864
methyl 3-[4-(4-tert-butylphenoxy)butanoylamino]propanoate
CID 78773025
methyl 3-(3-bromo-5-nitrophenoxy)propanoate
CID 103588445

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-ditert-butylphenoxy)propanoate?
The IUPAC name of methyl 3-(3,5-ditert-butylphenoxy)propanoate (CID 43132278) is methyl 3-(3,5-ditert-butylphenoxy)propanoate.
What is the SMILES notation for methyl 3-(3,5-ditert-butylphenoxy)propanoate?
The canonical SMILES for methyl 3-(3,5-ditert-butylphenoxy)propanoate is COC(=O)CCOc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of methyl 3-(3,5-ditert-butylphenoxy)propanoate?
The InChIKey is NVEGMCWPZOGTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3/c1-17(2,3)13-10-14(18(4,5)6)12-15(11-13)21-9-8-16(19)20-7/h10-12H,8-9H2,1-7H3.
What are the key properties of methyl 3-(3,5-ditert-butylphenoxy)propanoate?
methyl 3-(3,5-ditert-butylphenoxy)propanoate has a molecular weight of 292.42 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-ditert-butylphenoxy)propanoate is sourced from PubChem (CID 43132278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).