(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

C17H26O3 — CID 123932868

IUPAC(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C17H26O3/c1-12(2)17(6,11-16(3,4)5)15(19)20-14-9-7-13(18)8-10-14/h7-10,12,18H,11H2,1-6H3
InChIKeyCISINROQVNBJKL-UHFFFAOYSA-N
MW278.39 g/mol
LogP4.40
Rot. Bonds4

About (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate

(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (PubChem CID 123932868) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
PubChem CID123932868
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
SMILESCC(C)C(C)(CC(C)(C)C)C(=O)Oc1ccc(O)cc1
InChIInChI=1S/C17H26O3/c1-12(2)17(6,11-16(3,4)5)15(19)20-14-9-7-13(18)8-10-14/h7-10,12,18H,11H2,1-6H3
InChIKeyCISINROQVNBJKL-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The IUPAC name of (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate (CID 123932868) is (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The canonical SMILES for (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is CC(C)C(C)(CC(C)(C)C)C(=O)Oc1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
The InChIKey is CISINROQVNBJKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-12(2)17(6,11-16(3,4)5)15(19)20-14-9-7-13(18)8-10-14/h7-10,12,18H,11H2,1-6H3.
What are the key properties of (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate?
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate has a molecular weight of 278.39 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 123932868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).