(2,4-ditert-butylphenyl) 5-hydroxypentanoate

C19H30O3 — CID 605777

IUPAC(2,4-ditert-butylphenyl) 5-hydroxypentanoate
SMILESCC(C)(C)c1ccc(OC(=O)CCCCO)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-11-16(15(13-14)19(4,5)6)22-17(21)9-7-8-12-20/h10-11,13,20H,7-9,12H2,1-6H3
InChIKeyZUILXYOZKNAZSJ-UHFFFAOYSA-N
MW306.45 g/mol
LogP4.35
Rot. Bonds5

About (2,4-ditert-butylphenyl) 5-hydroxypentanoate

(2,4-ditert-butylphenyl) 5-hydroxypentanoate (PubChem CID 605777) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (2,4-ditert-butylphenyl) 5-hydroxypentanoate.

Molecular Properties

Compound Name(2,4-ditert-butylphenyl) 5-hydroxypentanoate
PubChem CID605777
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(2,4-ditert-butylphenyl) 5-hydroxypentanoate
SMILESCC(C)(C)c1ccc(OC(=O)CCCCO)c(C(C)(C)C)c1
InChIInChI=1S/C19H30O3/c1-18(2,3)14-10-11-16(15(13-14)19(4,5)6)22-17(21)9-7-8-12-20/h10-11,13,20H,7-9,12H2,1-6H3
InChIKeyZUILXYOZKNAZSJ-UHFFFAOYSA-N
XLogP4.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,4-ditert-butylphenyl) 5-hydroxypentanoate?
The IUPAC name of (2,4-ditert-butylphenyl) 5-hydroxypentanoate (CID 605777) is (2,4-ditert-butylphenyl) 5-hydroxypentanoate.
What is the SMILES notation for (2,4-ditert-butylphenyl) 5-hydroxypentanoate?
The canonical SMILES for (2,4-ditert-butylphenyl) 5-hydroxypentanoate is CC(C)(C)c1ccc(OC(=O)CCCCO)c(C(C)(C)C)c1.
What is the InChIKey of (2,4-ditert-butylphenyl) 5-hydroxypentanoate?
The InChIKey is ZUILXYOZKNAZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-18(2,3)14-10-11-16(15(13-14)19(4,5)6)22-17(21)9-7-8-12-20/h10-11,13,20H,7-9,12H2,1-6H3.
What are the key properties of (2,4-ditert-butylphenyl) 5-hydroxypentanoate?
(2,4-ditert-butylphenyl) 5-hydroxypentanoate has a molecular weight of 306.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-ditert-butylphenyl) 5-hydroxypentanoate is sourced from PubChem (CID 605777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).