[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate

C16H24O3 — CID 22918810

IUPAC[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(O)c(CCC(C)C)c1C
InChIInChI=1S/C16H24O3/c1-9(2)7-8-14-12(5)16(19-13(6)17)11(4)10(3)15(14)18/h9,18H,7-8H2,1-6H3
InChIKeyCSUVXJRCPBSIQX-UHFFFAOYSA-N
MW264.36 g/mol
LogP3.83
Rot. Bonds4

About [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate

[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate (PubChem CID 22918810) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate.

Molecular Properties

Compound Name[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate
PubChem CID22918810
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate
SMILESCC(=O)Oc1c(C)c(C)c(O)c(CCC(C)C)c1C
InChIInChI=1S/C16H24O3/c1-9(2)7-8-14-12(5)16(19-13(6)17)11(4)10(3)15(14)18/h9,18H,7-8H2,1-6H3
InChIKeyCSUVXJRCPBSIQX-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Vitamin E
CID 14985
Tocopherols
CID 14986
(+)-gamma-Tocopherol
CID 92729
alpha-Tocopherol succinate
CID 20353
Alpha-Tocopherol Acetate
CID 86472
DL-alpha-Tocopherol
CID 2116
2,2,5,7,8-Pentamethyl-6-chromanol
CID 99479
Dl-alpha-tocopherol acetate
CID 2117
Alpha-Tocotrienol
CID 5282347
Beta-Tocopherol
CID 6857447
Hthq
CID 119193
d-alpha-Tocopheryl acid succinate
CID 425400

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate?
The IUPAC name of [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate (CID 22918810) is [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate.
What is the SMILES notation for [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate?
The canonical SMILES for [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate is CC(=O)Oc1c(C)c(C)c(O)c(CCC(C)C)c1C.
What is the InChIKey of [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate?
The InChIKey is CSUVXJRCPBSIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3/c1-9(2)7-8-14-12(5)16(19-13(6)17)11(4)10(3)15(14)18/h9,18H,7-8H2,1-6H3.
What are the key properties of [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate?
[4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate has a molecular weight of 264.36 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2,3,6-trimethyl-5-(3-methylbutyl)phenyl] acetate is sourced from PubChem (CID 22918810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).