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

C114H184O16 — CID 158615530

IUPAChexakis(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
SMILESCCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/C14H22O.6C10H14.C9H16O3.C9H18O3.C8H16O3.2C7H14O3/c1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;6*1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;1-5-9(3,4)8(11)12-6-7(2)10;1-4-8(2,3)7(10)11-6-5-9;2*1-3-6(2)7(9)10-5-4-8/h7-11H,6H2,1-5H3;6*4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;7,10H,5-6H2,1-4H3;9H,4-6H2,1-3H3;2*6,8H,3-5H2,1-2H3
InChIKeyHXINCVKQJVVFPB-UHFFFAOYSA-N
MW1810.71 g/mol
LogP28.38
Rot. Bonds35

About 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

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 (PubChem CID 158615530) has the molecular formula C114H184O16 and a molecular weight of 1810.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexakis(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
PubChem CID158615530
Molecular FormulaC114H184O16
Molecular Weight1810.71 g/mol
Exact Mass1809.36
IUPAC Namehexakis(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
SMILESCCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1
InChIInChI=1S/C14H22O.6C10H14.C9H16O3.C9H18O3.C8H16O3.2C7H14O3/c1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;6*1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;1-5-9(3,4)8(11)12-6-7(2)10;1-4-8(2,3)7(10)11-6-5-9;2*1-3-6(2)7(9)10-5-4-8/h7-11H,6H2,1-5H3;6*4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;7,10H,5-6H2,1-4H3;9H,4-6H2,1-3H3;2*6,8H,3-5H2,1-2H3
InChIKeyHXINCVKQJVVFPB-UHFFFAOYSA-N
XLogP28.38
TPSA234.18 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001810.71
LogP ≤ 528.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
CID 161204608
butan-2-ylbenzene;ethane;2-(3-methoxypropoxycarbonyloxy)ethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 157382303
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167624856
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
2-(3-acetyloxy-4,5-dimethyloxan-2-yl)oxyethyl 2,2-dimethylbutanoate;butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate
CID 162030037
sodium;1-butan-2-yl-4-tert-butylbenzene;butan-2-yl-dihydroxy-oxido-λ4-sulfane;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-methyl butanedioate;2-(2,2-dimethylbutanoyloxy)ethyl sulfate;bis(2-hydroxyethyl 2,2-dimethylbutanoate);2-hydroxypropyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-[3-[2-(2-methylbutanoyloxy)ethoxy]-2,2-bis[2-(2-methylbutanoyloxy)ethoxymethyl]propoxy]ethyl 2-methylbutanoate;[3-(2-methylbutanoyloxy)-2-[[3-(2-methylbutanoyloxy)-2,2-bis(2-methylbutanoyloxymethyl)propoxy]methyl]-2-(2-methylbutanoyloxymethyl)propyl] 2-methylbutanoate;(2-oxo-1,3-dioxolan-4-yl)methyl 2,2-dimethylbutanoate;tetramethylazanium
CID 157365738
butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
CID 158088713
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
1-O-(2-hydroxypropyl) 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 59790513
benzyl 2,2-dimethylbutanoate;benzyl 2-methylbutanoate;bis(butan-2-ylbenzene);butyl 2,2-dimethylbutanoate;tetrakis(2,2-dimethylbutanoic acid);3,4-dimethyl-1-phenylpyrrolidine-2,5-dione;(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;2-(methoxymethyl)oxirane;bis(phosphanylmethyl 2,2-dimethylbutanoate)
CID 158716179
4-hydroxybutyl 2-methylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate;methyl 3,4-diethyloxolane-3-carboxylate;oxiran-2-ylmethyl 2,2-dimethylbutanoate
CID 167600955
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)C(=O)OCC(C)O.CCC(C)(C)C(=O)OCC1CO1.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)C(=O)OCCO.CCC(C)c1ccc(OC(C)(C)C)cc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.CCC(C)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is HXINCVKQJVVFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O.6C10H14.C9H16O3.C9H18O3.C8H16O3.2C7H14O3/c1-6-11(2)12-7-9-13(10-8-12)15-14(3,4)5;6*1-3-9(2)10-7-5-4-6-8-10;1-4-9(2,3)8(10)12-6-7-5-11-7;1-5-9(3,4)8(11)12-6-7(2)10;1-4-8(2,3)7(10)11-6-5-9;2*1-3-6(2)7(9)10-5-4-8/h7-11H,6H2,1-5H3;6*4-9H,3H2,1-2H3;7H,4-6H2,1-3H3;7,10H,5-6H2,1-4H3;9H,4-6H2,1-3H3;2*6,8H,3-5H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 1810.71 g/mol, XLogP of 28.38, 35 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158615530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).