4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate

C30H50O9 — CID 167624856

IUPAC4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCCCCO
InChIInChI=1S/C12H16O3.C9H16O3.C9H18O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;1-3-8(2)9(11)12-7-5-4-6-10/h5-8,13H,4H2,1-3H3;7H,4-6H2,1-3H3;8,10H,3-7H2,1-2H3
InChIKeyMYNZNJGEDOKYBB-UHFFFAOYSA-N
MW554.72 g/mol
LogP5.45
Rot. Bonds13

About 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate

4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate (PubChem CID 167624856) has the molecular formula C30H50O9 and a molecular weight of 554.72 g/mol. Its IUPAC name is 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
PubChem CID167624856
Molecular FormulaC30H50O9
Molecular Weight554.72 g/mol
Exact Mass554.35
IUPAC Name4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCCCCO
InChIInChI=1S/C12H16O3.C9H16O3.C9H18O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;1-3-8(2)9(11)12-7-5-4-6-10/h5-8,13H,4H2,1-3H3;7H,4-6H2,1-3H3;8,10H,3-7H2,1-2H3
InChIKeyMYNZNJGEDOKYBB-UHFFFAOYSA-N
XLogP5.45
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.72
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167600955
(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
CID 167655860
2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2,2-dimethylbutanoate;bis(2-[4-(2-hydroxy-2-methylpropanoyl)phenoxy]ethyl 2-methylbutanoate);oxiran-2-ylmethyl 2,2-dimethylbutanoate;bis(oxiran-2-ylmethyl 2-methylbutanoate)
CID 157414291
hexakis(butan-2-ylbenzene);1-butan-2-yl-4-[(2-methylpropan-2-yl)oxy]benzene;2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-hydroxyethyl 2-methylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 158615530
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
3-(oxiran-2-ylmethoxy)propyl 2-methylbutanoate
CID 164730265
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
1-O-[4-(4-iodophenoxy)-4-oxobutyl] 5-O-(oxiran-2-ylmethyl) 2,2,4,4-tetramethylpentanedioate
CID 158847629
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
benzyl 2-methylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 163916374
5-O-(2-hydroxyethyl) 7-O-[2-hydroxy-3-[2-(4-hydroxyphenoxy)acetyl]oxypropyl] 3-O-methyl 1-O-(oxiran-2-ylmethyl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
CID 21337917

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate (CID 167624856) is 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC(C)C(=O)OCCCCO.
What is the InChIKey of 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is MYNZNJGEDOKYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3.C9H16O3.C9H18O3/c1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;1-3-8(2)9(11)12-7-5-4-6-10/h5-8,13H,4H2,1-3H3;7H,4-6H2,1-3H3;8,10H,3-7H2,1-2H3.
What are the key properties of 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate?
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 554.72 g/mol, XLogP of 5.45, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 167624856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).