2-methylpropanoic acid;1,4-xylene

C12H18O2 — CID 142846820

IUPAC2-methylpropanoic acid;1,4-xylene
SMILESCC(C)C(=O)O.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C4H8O2/c1-7-3-5-8(2)6-4-7;1-3(2)4(5)6/h3-6H,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyTUIWXICXIWCBIK-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.03
Rot. Bonds1

About 2-methylpropanoic acid;1,4-xylene

2-methylpropanoic acid;1,4-xylene (PubChem CID 142846820) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-methylpropanoic acid;1,4-xylene.

Molecular Properties

Compound Name2-methylpropanoic acid;1,4-xylene
PubChem CID142846820
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-methylpropanoic acid;1,4-xylene
SMILESCC(C)C(=O)O.Cc1ccc(C)cc1
InChIInChI=1S/C8H10.C4H8O2/c1-7-3-5-8(2)6-4-7;1-3(2)4(5)6/h3-6H,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyTUIWXICXIWCBIK-UHFFFAOYSA-N
XLogP3.03
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-methylpropanoic acid;toluene;trihydrochloride
CID 174408156
carbonic acid;1,4-xylene
CID 89415214
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CID 68919843
2-methylpropanoyl chloride;toluene
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2-aminopropanoic acid;toluene
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2-methylpropanoic acid;ruthenium
CID 88674751
cerium;tris(2-methylpropanoic acid)
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2-[4-(4-methylphenyl)phenoxy]propanoic acid
CID 16769111
bromobenzene;2-methylpropanoic acid
CID 161414632
2,6-dimethylheptan-4-one;1,4-xylene
CID 70503285
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CID 92960697

Frequently Asked Questions

What is the IUPAC name of 2-methylpropanoic acid;1,4-xylene?
The IUPAC name of 2-methylpropanoic acid;1,4-xylene (CID 142846820) is 2-methylpropanoic acid;1,4-xylene.
What is the SMILES notation for 2-methylpropanoic acid;1,4-xylene?
The canonical SMILES for 2-methylpropanoic acid;1,4-xylene is CC(C)C(=O)O.Cc1ccc(C)cc1.
What is the InChIKey of 2-methylpropanoic acid;1,4-xylene?
The InChIKey is TUIWXICXIWCBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10.C4H8O2/c1-7-3-5-8(2)6-4-7;1-3(2)4(5)6/h3-6H,1-2H3;3H,1-2H3,(H,5,6).
What are the key properties of 2-methylpropanoic acid;1,4-xylene?
2-methylpropanoic acid;1,4-xylene has a molecular weight of 194.27 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanoic acid;1,4-xylene is sourced from PubChem (CID 142846820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).