2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene

C25H44O6 — CID 161090900

IUPAC2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene
SMILESCC.CC(C(=O)O)C(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)c1ccccc1
InChIInChI=1S/C11H16.C6H10O4.C6H12O2.C2H6/c1-4-11(2,3)10-8-6-5-7-9-10;1-3(5(7)8)4(2)6(9)10;1-4-6(2,3)5(7)8;1-2/h5-9H,4H2,1-3H3;3-4H,1-2H3,(H,7,8)(H,9,10);4H2,1-3H3,(H,7,8);1-2H3
InChIKeyUHDWAIAYHKHTPN-UHFFFAOYSA-N
MW440.62 g/mol
LogP6.34
Rot. Bonds7

About 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene

2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene (PubChem CID 161090900) has the molecular formula C25H44O6 and a molecular weight of 440.62 g/mol. Its IUPAC name is 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene.

Molecular Properties

Compound Name2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene
PubChem CID161090900
Molecular FormulaC25H44O6
Molecular Weight440.62 g/mol
Exact Mass440.31
IUPAC Name2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene
SMILESCC.CC(C(=O)O)C(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)c1ccccc1
InChIInChI=1S/C11H16.C6H10O4.C6H12O2.C2H6/c1-4-11(2,3)10-8-6-5-7-9-10;1-3(5(7)8)4(2)6(9)10;1-4-6(2,3)5(7)8;1-2/h5-9H,4H2,1-3H3;3-4H,1-2H3,(H,7,8)(H,9,10);4H2,1-3H3,(H,7,8);1-2H3
InChIKeyUHDWAIAYHKHTPN-UHFFFAOYSA-N
XLogP6.34
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.62
LogP ≤ 56.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

formic acid;2-methylbutan-2-ylbenzene
CID 158175832
2,2-dimethylbutanoic acid;2-methylbutanoic acid;2-methylbutan-2-ol;4-(2-methylbutan-2-yl)benzenesulfonic acid;4-(2-methylbutan-2-yl)phenol
CID 159093454
2,3,3,5-tetramethyl-5-phenylhexanoic acid
CID 147319190
1-butan-2-yl-4-tert-butylbenzene;2,2-dimethylbutanoic acid
CID 158163672
2,2-dimethylbutanoic acid;methane
CID 159782886
2,4,6,8-tetramethyl-2,8-diphenylnonan-5-one
CID 150218147
2-amino-4-methyl-4-phenylpentanoic acid
CID 11287233
ethane;methane;1-methoxy-1-(2-methoxyethoxy)ethane;2-methylbutan-2-ylbenzene
CID 159741657
2-methyl-2-[(3-methyl-3-phenylbutanoyl)amino]propanoic acid
CID 119187916
1-methoxyethyl hypofluorite;2-methylbutan-2-ylbenzene
CID 91239251
1-methoxy-1-(1-methoxyethoxymethoxy)ethane;bis(2-methylbutan-2-ylbenzene)
CID 91407102
carbanide;2,2-dimethylbutanoic acid;vanadium
CID 58461761

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene?
The IUPAC name of 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene (CID 161090900) is 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene.
What is the SMILES notation for 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene?
The canonical SMILES for 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene is CC.CC(C(=O)O)C(C)C(=O)O.CCC(C)(C)C(=O)O.CCC(C)(C)c1ccccc1.
What is the InChIKey of 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene?
The InChIKey is UHDWAIAYHKHTPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C6H10O4.C6H12O2.C2H6/c1-4-11(2,3)10-8-6-5-7-9-10;1-3(5(7)8)4(2)6(9)10;1-4-6(2,3)5(7)8;1-2/h5-9H,4H2,1-3H3;3-4H,1-2H3,(H,7,8)(H,9,10);4H2,1-3H3,(H,7,8);1-2H3.
What are the key properties of 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene?
2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene has a molecular weight of 440.62 g/mol, XLogP of 6.34, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene is sourced from PubChem (CID 161090900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).