dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate

C20H28O7 — CID 54130789

IUPACdimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(C(=O)OC)C(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C20H28O7/c1-6-13(14-7-9-15(21)10-8-14)11-20(2,3)19(24)27-12-16(17(22)25-4)18(23)26-5/h7-10,13,16,21H,6,11-12H2,1-5H3
InChIKeyNUFGAMYTBWLPGK-UHFFFAOYSA-N
MW380.44 g/mol
LogP2.81
Rot. Bonds9

About dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate

dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate (PubChem CID 54130789) has the molecular formula C20H28O7 and a molecular weight of 380.44 g/mol. Its IUPAC name is dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
PubChem CID54130789
Molecular FormulaC20H28O7
Molecular Weight380.44 g/mol
Exact Mass380.18
IUPAC Namedimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
SMILESCCC(CC(C)(C)C(=O)OCC(C(=O)OC)C(=O)OC)c1ccc(O)cc1
InChIInChI=1S/C20H28O7/c1-6-13(14-7-9-15(21)10-8-14)11-20(2,3)19(24)27-12-16(17(22)25-4)18(23)26-5/h7-10,13,16,21H,6,11-12H2,1-5H3
InChIKeyNUFGAMYTBWLPGK-UHFFFAOYSA-N
XLogP2.81
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
2-(2-methoxyethoxy)ethyl 2,2-dimethyl-4-pyridin-4-ylhexanoate
CID 59116281
sodium 4-[6-(2-hydroxyethoxy)-5,5-dimethyl-6-oxohexan-3-yl]benzenesulfonate
CID 58782979
2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)hexanoate chloride
CID 158434881
methyl 2-(4-hydroxyphenyl)-2-(propanoylamino)acetate
CID 10125222
methyl (2R)-2-[4-(4-hydroxyphenyl)phenyl]butanoate
CID 124565179
methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
CID 59360179
methyl (2S)-2-(2,2-dimethylpropanoylamino)-2-(4-hydroxyphenyl)acetate
CID 178035855

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate?
The IUPAC name of dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate (CID 54130789) is dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate.
What is the SMILES notation for dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate?
The canonical SMILES for dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate is CCC(CC(C)(C)C(=O)OCC(C(=O)OC)C(=O)OC)c1ccc(O)cc1.
What is the InChIKey of dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate?
The InChIKey is NUFGAMYTBWLPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O7/c1-6-13(14-7-9-15(21)10-8-14)11-20(2,3)19(24)27-12-16(17(22)25-4)18(23)26-5/h7-10,13,16,21H,6,11-12H2,1-5H3.
What are the key properties of dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate?
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate has a molecular weight of 380.44 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate is sourced from PubChem (CID 54130789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).