butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate

C53H120O9 — CID 158088713

IUPACbutan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)CC
InChIInChI=1S/C13H26O2.C10H14.C8H16O3.C7H14O2.C5H10O2.10CH4/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;1-3-4(2)5(6)7;;;;;;;;;;/h11-12H,5-10H2,1-4H3;4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;5H2,1-4H3;4H,3H2,1-2H3,(H,6,7);10*1H4
InChIKeyFNVHERLAEHOTAI-UHFFFAOYSA-N
MW901.53 g/mol
LogP17.02
Rot. Bonds18

About butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate

butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate (PubChem CID 158088713) has the molecular formula C53H120O9 and a molecular weight of 901.53 g/mol. Its IUPAC name is butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
PubChem CID158088713
Molecular FormulaC53H120O9
Molecular Weight901.53 g/mol
Exact Mass900.89
IUPAC Namebutan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)CC
InChIInChI=1S/C13H26O2.C10H14.C8H16O3.C7H14O2.C5H10O2.10CH4/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;1-3-4(2)5(6)7;;;;;;;;;;/h11-12H,5-10H2,1-4H3;4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;5H2,1-4H3;4H,3H2,1-2H3,(H,6,7);10*1H4
InChIKeyFNVHERLAEHOTAI-UHFFFAOYSA-N
XLogP17.02
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.53
LogP ≤ 517.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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;butyl 2-methylbutanoate;tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);N-[3-(dimethylamino)propyl]-2-methylbutanamide;2-ethylhexyl 2-methylbutanoate;ethyl 2-methylbutanoate;hexyl 2-methylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;2-methylbutanamide
CID 159185914
butan-2-ylbenzene;butyl 2,2-dimethylbutanoate;butyl 2-methylbutanoate;2-methylbutan-2-ylbenzene;methyl 2-methylbutanoate
CID 159004277
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
benzyl 2-methylbutanoate;butyl 2-methylbutanoate;2-(diethylamino)ethyl 2,2-dimethylbutanoate;bis(2-(diethylamino)ethyl 2-methylbutanoate);tetrakis(2-(dimethylamino)ethyl 2-methylbutanoate);3-(dimethylamino)propyl 2-methylbutanoate;tris(2-ethylhexyl 2-methylbutanoate);hexyl 2-methylbutanoate;2-hydroxyethyl 2-methylbutanoate
CID 159669946
butan-2-ylbenzene;2-ethylbenzo[de]isoquinoline-1,3-dione;2-ethylhexyl 6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoate;2-methylbutanoic acid
CID 161473193
2-ethylhexyl 2-methylbutanoate
CID 3023949
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
disodium;[3-[3-(3-butoxy-2-methyl-3-oxopropyl)sulfanylpropanoyloxy]-2-hydroxypropyl] 2-methylbutanoate;2,2-dimethylbutanoic acid;2-hydroxyethyl 2-methylbutanoate;[2-hydroxy-3-[3-(3-methoxy-2,2-dimethyl-3-oxopropyl)sulfanylpropanoyloxy]propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-[3-(2-phenylpropylsulfanyl)propanoyloxy]propyl] 2-methylbutanoate;methane;bis(methyl 2-methylbutanoate);bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 159816324
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-hexan-2-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 157369434
butan-2-ylbenzene;2,2-dimethylbutanoic acid;2-ethylbenzo[de]isoquinoline-1,3-dione;[6-[6-[6-[6-(2-ethylhexoxy)-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 6-[6-[6-[6-[6-[6-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 158316387
2,3-dihydroxypropyl 2,2-dimethylbutanoate;2,2-dimethylbutanoic acid;2-heptan-3-yloxyethyl 2-methylbutanoate;methyl 2,2-dimethylbutanoate
CID 159079302

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate (CID 158088713) is butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate is C.C.C.C.C.C.C.C.C.C.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)OCCO.CCC(C)C(=O)O.CCC(C)c1ccccc1.CCCCC(CC)COC(=O)C(C)CC.
What is the InChIKey of butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate?
The InChIKey is FNVHERLAEHOTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2.C10H14.C8H16O3.C7H14O2.C5H10O2.10CH4/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-5-7(2,3)6(8)9-4;1-3-4(2)5(6)7;;;;;;;;;;/h11-12H,5-10H2,1-4H3;4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;5H2,1-4H3;4H,3H2,1-2H3,(H,6,7);10*1H4.
What are the key properties of butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate?
butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate has a molecular weight of 901.53 g/mol, XLogP of 17.02, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-ethylhexyl 2-methylbutanoate;2-hydroxyethyl 2,2-dimethylbutanoate;methane;2-methylbutanoic acid;methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158088713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).