methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate

C16H24O3 — CID 160571031

IUPACmethyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate
SMILESCCc1cc(CCC(=O)OC)cc(CC(C)C)c1O
InChIInChI=1S/C16H24O3/c1-5-13-9-12(6-7-15(17)19-4)10-14(16(13)18)8-11(2)3/h9-11,18H,5-8H2,1-4H3
InChIKeyRANZXKMYRRZOOM-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.26
Rot. Bonds6

About methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate

methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate (PubChem CID 160571031) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate
PubChem CID160571031
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Namemethyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate
SMILESCCc1cc(CCC(=O)OC)cc(CC(C)C)c1O
InChIInChI=1S/C16H24O3/c1-5-13-9-12(6-7-15(17)19-4)10-14(16(13)18)8-11(2)3/h9-11,18H,5-8H2,1-4H3
InChIKeyRANZXKMYRRZOOM-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate (CID 160571031) is methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate is CCc1cc(CCC(=O)OC)cc(CC(C)C)c1O.
What is the InChIKey of methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate?
The InChIKey is RANZXKMYRRZOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-5-13-9-12(6-7-15(17)19-4)10-14(16(13)18)8-11(2)3/h9-11,18H,5-8H2,1-4H3.
What are the key properties of methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate?
methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate has a molecular weight of 264.36 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-ethyl-4-hydroxy-5-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 160571031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).