butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate

C52H126O10 — CID 161204608

IUPACbutan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
SMILESC.C.C.C.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)OC.CCC(C)C(=O)OCCO.CCC(C)c1ccccc1
InChIInChI=1S/C10H14.C8H16O3.C7H14O3.C7H14O2.C6H12O2.14CH4/c1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-3-6(2)7(9)10-5-4-8;1-5-7(2,3)6(8)9-4;1-4-5(2)6(7)8-3;;;;;;;;;;;;;;/h4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;6,8H,3-5H2,1-2H3;5H2,1-4H3;5H,4H2,1-3H3;14*1H4
InChIKeyUVKUETXXIOBKIL-UHFFFAOYSA-N
MW911.57 g/mol
LogP16.43
Rot. Bonds14

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

butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate (PubChem CID 161204608) has the molecular formula C52H126O10 and a molecular weight of 911.57 g/mol. Its IUPAC name is butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate.

Molecular Properties

Compound Namebutan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
PubChem CID161204608
Molecular FormulaC52H126O10
Molecular Weight911.57 g/mol
Exact Mass910.94
IUPAC Namebutan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate
SMILESC.C.C.C.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)OC.CCC(C)C(=O)OCCO.CCC(C)c1ccccc1
InChIInChI=1S/C10H14.C8H16O3.C7H14O3.C7H14O2.C6H12O2.14CH4/c1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-3-6(2)7(9)10-5-4-8;1-5-7(2,3)6(8)9-4;1-4-5(2)6(7)8-3;;;;;;;;;;;;;;/h4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;6,8H,3-5H2,1-2H3;5H2,1-4H3;5H,4H2,1-3H3;14*1H4
InChIKeyUVKUETXXIOBKIL-UHFFFAOYSA-N
XLogP16.43
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.57
LogP ≤ 516.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?
The IUPAC name of butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate (CID 161204608) is butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate.
What is the SMILES notation for butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?
The canonical SMILES for butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate is C.C.C.C.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)OC.CCC(C)C(=O)OCCO.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?
The InChIKey is UVKUETXXIOBKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C8H16O3.C7H14O3.C7H14O2.C6H12O2.14CH4/c1-3-9(2)10-7-5-4-6-8-10;1-4-8(2,3)7(10)11-6-5-9;1-3-6(2)7(9)10-5-4-8;1-5-7(2,3)6(8)9-4;1-4-5(2)6(7)8-3;;;;;;;;;;;;;;/h4-9H,3H2,1-2H3;9H,4-6H2,1-3H3;6,8H,3-5H2,1-2H3;5H2,1-4H3;5H,4H2,1-3H3;14*1H4.
What are the key properties of butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate?
butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate has a molecular weight of 911.57 g/mol, XLogP of 16.43, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;2-hydroxyethyl 2,2-dimethylbutanoate;2-hydroxyethyl 2-methylbutanoate;methane;methyl 2,2-dimethylbutanoate;methyl 2-methylbutanoate is sourced from PubChem (CID 161204608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).