(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate

C35H56O9 — CID 167567933

IUPAC(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C13H22O3.C12H16O3.C10H18O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-8-6-13-7-10(8,5-2)9(11)12-3/h9-11H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyFNHSNPZXWTXTPD-UHFFFAOYSA-N
MW620.82 g/mol
LogP6.88
Rot. Bonds10

About (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate

(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate (PubChem CID 167567933) has the molecular formula C35H56O9 and a molecular weight of 620.82 g/mol. Its IUPAC name is (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
PubChem CID167567933
Molecular FormulaC35H56O9
Molecular Weight620.82 g/mol
Exact Mass620.39
IUPAC Name(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC1COCC1(CC)C(=O)OC
InChIInChI=1S/C13H22O3.C12H16O3.C10H18O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-8-6-13-7-10(8,5-2)9(11)12-3/h9-11H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3;8H,4-7H2,1-3H3
InChIKeyFNHSNPZXWTXTPD-UHFFFAOYSA-N
XLogP6.88
TPSA120.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate
CID 162122242
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-(hydroxymethyl)phenyl] 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
CID 167602067
(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate
CID 167655860
(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylbutanoate
CID 162059051
(4-methylphenyl)-[4-[2-[2,2,4-trimethyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonyl)hexanoyl]oxyethoxy]phenyl]iodanium
CID 20582206
1-O-[2-[4-(4-methylphenyl)iodanuidylphenoxy]ethyl] 5-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59061654
7-oxabicyclo[4.1.0]heptan-3-ylmethyl N-[4-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxycarbonylamino)phenyl]carbamate
CID 18343654
[2-methyl-2-(2-methylpropyl)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]methyl 2,2-dimethylbutanoate
CID 70958101
2-(dimethylamino)ethyl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 160765535
(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 165000927
(2-ethyl-2-methyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;(2-phenyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl)methyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,3'-cyclohexene]-5-ylmethyl 2,2-dimethylbutanoate;spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclopentane]-5-ylmethyl 2,2-dimethylbutanoate
CID 160925717

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The IUPAC name of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate (CID 167567933) is (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The canonical SMILES for (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)Oc1ccc(O)cc1.CCC1COCC1(CC)C(=O)OC.
What is the InChIKey of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
The InChIKey is FNHSNPZXWTXTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3.C12H16O3.C10H18O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-4-12(2,3)11(14)15-10-7-5-9(13)6-8-10;1-4-8-6-13-7-10(8,5-2)9(11)12-3/h9-11H,4-8H2,1-3H3;5-8,13H,4H2,1-3H3;8H,4-7H2,1-3H3.
What are the key properties of (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate?
(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate has a molecular weight of 620.82 g/mol, XLogP of 6.88, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 167567933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).