2,6-ditert-butylphenol;methyl propanoate

C18H30O3 — CID 174866169

IUPAC2,6-ditert-butylphenol;methyl propanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCC(=O)OC
InChIInChI=1S/C14H22O.C4H8O2/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-4(5)6-2/h7-9,15H,1-6H3;3H2,1-2H3
InChIKeyXFZAPLYFIBNQRA-UHFFFAOYSA-N
MW294.44 g/mol
LogP4.56
Rot. Bonds1

About 2,6-ditert-butylphenol;methyl propanoate

2,6-ditert-butylphenol;methyl propanoate (PubChem CID 174866169) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2,6-ditert-butylphenol;methyl propanoate.

Molecular Properties

Compound Name2,6-ditert-butylphenol;methyl propanoate
PubChem CID174866169
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2,6-ditert-butylphenol;methyl propanoate
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1O.CCC(=O)OC
InChIInChI=1S/C14H22O.C4H8O2/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-4(5)6-2/h7-9,15H,1-6H3;3H2,1-2H3
InChIKeyXFZAPLYFIBNQRA-UHFFFAOYSA-N
XLogP4.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,6-ditert-butylphenol;N-ethylethanamine
CID 71675640
2,6-ditert-butylphenol;6-methylheptyl propanoate
CID 175093324
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2,6-ditert-butylphenol;methyl 2-sulfanyldecanoate
CID 174634273
2,6-ditert-butylphenol;2-methylpropanedioic acid
CID 158945163
methyl 4-(2-tert-butylphenyl)butanoate
CID 158714084
bicyclo[3.1.1]hepta-1(7),2,4-trien-6-one;methyl propanoate
CID 174646378
CID 87773794
CID 87773794
methyl propanoate;dihydrochloride
CID 140968159
methyl 3-(2-tert-butyl-N-methylanilino)propanoate
CID 117029464
ethyl 2-(3-tert-butyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117383969
alumanyloxy(methyl)alumane;2,6-ditert-butylphenol
CID 173269586

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butylphenol;methyl propanoate?
The IUPAC name of 2,6-ditert-butylphenol;methyl propanoate (CID 174866169) is 2,6-ditert-butylphenol;methyl propanoate.
What is the SMILES notation for 2,6-ditert-butylphenol;methyl propanoate?
The canonical SMILES for 2,6-ditert-butylphenol;methyl propanoate is CC(C)(C)c1cccc(C(C)(C)C)c1O.CCC(=O)OC.
What is the InChIKey of 2,6-ditert-butylphenol;methyl propanoate?
The InChIKey is XFZAPLYFIBNQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.C4H8O2/c1-13(2,3)10-8-7-9-11(12(10)15)14(4,5)6;1-3-4(5)6-2/h7-9,15H,1-6H3;3H2,1-2H3.
What are the key properties of 2,6-ditert-butylphenol;methyl propanoate?
2,6-ditert-butylphenol;methyl propanoate has a molecular weight of 294.44 g/mol, XLogP of 4.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butylphenol;methyl propanoate is sourced from PubChem (CID 174866169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).