2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid

C50H74O5 — CID 160687283

IUPAC2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid
SMILESCC(C)C(C)(C)c1ccccc1.CC(C)C(O)c1ccccc1.CC(C)C(OC1CCCCO1)c1ccccc1.CC(C)Cc1ccccc1.CCC(=O)O
InChIInChI=1S/C15H22O2.C12H18.C10H14O.C10H14.C3H6O2/c1-12(2)15(13-8-4-3-5-9-13)17-14-10-6-7-11-16-14;1-10(2)12(3,4)11-8-6-5-7-9-11;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)8-10-6-4-3-5-7-10;1-2-3(4)5/h3-5,8-9,12,14-15H,6-7,10-11H2,1-2H3;5-10H,1-4H3;3-8,10-11H,1-2H3;3-7,9H,8H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyROXWRGYLNRPDOB-UHFFFAOYSA-N
MW755.14 g/mol
LogP13.29
Rot. Bonds11

About 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid

2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid (PubChem CID 160687283) has the molecular formula C50H74O5 and a molecular weight of 755.14 g/mol. Its IUPAC name is 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid.

Molecular Properties

Compound Name2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid
PubChem CID160687283
Molecular FormulaC50H74O5
Molecular Weight755.14 g/mol
Exact Mass754.55
IUPAC Name2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid
SMILESCC(C)C(C)(C)c1ccccc1.CC(C)C(O)c1ccccc1.CC(C)C(OC1CCCCO1)c1ccccc1.CC(C)Cc1ccccc1.CCC(=O)O
InChIInChI=1S/C15H22O2.C12H18.C10H14O.C10H14.C3H6O2/c1-12(2)15(13-8-4-3-5-9-13)17-14-10-6-7-11-16-14;1-10(2)12(3,4)11-8-6-5-7-9-11;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)8-10-6-4-3-5-7-10;1-2-3(4)5/h3-5,8-9,12,14-15H,6-7,10-11H2,1-2H3;5-10H,1-4H3;3-8,10-11H,1-2H3;3-7,9H,8H2,1-2H3;2H2,1H3,(H,4,5)
InChIKeyROXWRGYLNRPDOB-UHFFFAOYSA-N
XLogP13.29
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.14
LogP ≤ 513.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid?
The IUPAC name of 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid (CID 160687283) is 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid.
What is the SMILES notation for 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid?
The canonical SMILES for 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid is CC(C)C(C)(C)c1ccccc1.CC(C)C(O)c1ccccc1.CC(C)C(OC1CCCCO1)c1ccccc1.CC(C)Cc1ccccc1.CCC(=O)O.
What is the InChIKey of 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid?
The InChIKey is ROXWRGYLNRPDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2.C12H18.C10H14O.C10H14.C3H6O2/c1-12(2)15(13-8-4-3-5-9-13)17-14-10-6-7-11-16-14;1-10(2)12(3,4)11-8-6-5-7-9-11;1-8(2)10(11)9-6-4-3-5-7-9;1-9(2)8-10-6-4-3-5-7-10;1-2-3(4)5/h3-5,8-9,12,14-15H,6-7,10-11H2,1-2H3;5-10H,1-4H3;3-8,10-11H,1-2H3;3-7,9H,8H2,1-2H3;2H2,1H3,(H,4,5).
What are the key properties of 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid?
2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid has a molecular weight of 755.14 g/mol, XLogP of 13.29, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutan-2-ylbenzene;2-methyl-1-phenylpropan-1-ol;2-(2-methyl-1-phenylpropoxy)oxane;2-methylpropylbenzene;propanoic acid is sourced from PubChem (CID 160687283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).