(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate

C20H24O4 — CID 118632879

IUPAC(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)Oc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H24O4/c1-4-14(15-5-7-16(21)8-6-15)13-20(2,3)19(23)24-18-11-9-17(22)10-12-18/h5-12,14,21-22H,4,13H2,1-3H3
InChIKeyOICHPMQKCISJHT-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.61
Rot. Bonds6

About (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate

(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate (PubChem CID 118632879) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
PubChem CID118632879
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)Oc1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C20H24O4/c1-4-14(15-5-7-16(21)8-6-15)13-20(2,3)19(23)24-18-11-9-17(22)10-12-18/h5-12,14,21-22H,4,13H2,1-3H3
InChIKeyOICHPMQKCISJHT-UHFFFAOYSA-N
XLogP4.61
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
CID 54130789
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
[4-[2-(4-hydroxyphenyl)-6-phenyloctan-4-yl]phenyl] 2,2-dimethylpropanoate
CID 54232468
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
(4-hydroxyphenyl) 2-iodobutanoate
CID 126723622
(4-hydroxyphenyl) 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 123932868
[4-[hydroxy-(4-methylphenyl)methyl]phenyl] 2,2-dimethylbutanoate
CID 130261506
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The IUPAC name of (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate (CID 118632879) is (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate.
What is the SMILES notation for (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The canonical SMILES for (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate is CCC(CC(C)(C)C(=O)Oc1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
The InChIKey is OICHPMQKCISJHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-4-14(15-5-7-16(21)8-6-15)13-20(2,3)19(23)24-18-11-9-17(22)10-12-18/h5-12,14,21-22H,4,13H2,1-3H3.
What are the key properties of (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate?
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate has a molecular weight of 328.41 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate is sourced from PubChem (CID 118632879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).