methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate

C16H24O4 — CID 86746388

IUPACmethyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(O)cc1C
InChIInChI=1S/C16H24O4/c1-11-10-14(12(2)9-13(11)17)20-8-6-7-16(3,4)15(18)19-5/h9-10,17H,6-8H2,1-5H3
InChIKeyNKGVWKWKRCYMGU-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.37
Rot. Bonds6

About methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate

methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate (PubChem CID 86746388) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate.

Molecular Properties

Compound Namemethyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
PubChem CID86746388
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namemethyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate
SMILESCOC(=O)C(C)(C)CCCOc1cc(C)c(O)cc1C
InChIInChI=1S/C16H24O4/c1-11-10-14(12(2)9-13(11)17)20-8-6-7-16(3,4)15(18)19-5/h9-10,17H,6-8H2,1-5H3
InChIKeyNKGVWKWKRCYMGU-UHFFFAOYSA-N
XLogP3.37
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The IUPAC name of methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate (CID 86746388) is methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate.
What is the SMILES notation for methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The canonical SMILES for methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate is COC(=O)C(C)(C)CCCOc1cc(C)c(O)cc1C.
What is the InChIKey of methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
The InChIKey is NKGVWKWKRCYMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-11-10-14(12(2)9-13(11)17)20-8-6-7-16(3,4)15(18)19-5/h9-10,17H,6-8H2,1-5H3.
What are the key properties of methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate?
methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate has a molecular weight of 280.36 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-hydroxy-2,5-dimethylphenoxy)-2,2-dimethylpentanoate is sourced from PubChem (CID 86746388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).