formic acid;2-methylbutan-2-ylbenzene

C12H18O2 — CID 158175832

IUPACformic acid;2-methylbutan-2-ylbenzene
SMILESCCC(C)(C)c1ccccc1.O=CO
InChIInChI=1S/C11H16.CH2O2/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h5-9H,4H2,1-3H3;1H,(H,2,3)
InChIKeyFXZGWTCNQMGQBN-UHFFFAOYSA-N
MW194.27 g/mol
LogP3.08
Rot. Bonds2

About formic acid;2-methylbutan-2-ylbenzene

formic acid;2-methylbutan-2-ylbenzene (PubChem CID 158175832) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is formic acid;2-methylbutan-2-ylbenzene.

Molecular Properties

Compound Nameformic acid;2-methylbutan-2-ylbenzene
PubChem CID158175832
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nameformic acid;2-methylbutan-2-ylbenzene
SMILESCCC(C)(C)c1ccccc1.O=CO
InChIInChI=1S/C11H16.CH2O2/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h5-9H,4H2,1-3H3;1H,(H,2,3)
InChIKeyFXZGWTCNQMGQBN-UHFFFAOYSA-N
XLogP3.08
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethyl formate;2-methylbutan-2-ylbenzene
CID 174608198
2-methyl-2-phenylbutanal;hydrochloride
CID 141064880
1,3-bis(2-methylbutan-2-yl)benzene;phenol
CID 175328016
2-methylbutan-2-ylbenzene;N-(trifluoromethylsulfonyl)sulfamoyl chloride
CID 91503900
2,3-dimethylbutanedioic acid;2,2-dimethylbutanoic acid;ethane;2-methylbutan-2-ylbenzene
CID 161090900
1-N,4-N-bis[4-(2-methylbutan-2-yl)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 143918142
1-benzyl-4-(2-methylbutan-2-yl)benzene
CID 54402390
2-[4-(2-methylbutan-2-yl)phenyl]benzaldehyde
CID 66257438
1-[4-(2-methylbutan-2-yl)phenyl]-2-phenylethanone
CID 66258775
1-(2-methylbutan-2-yl)-4-phenoxybenzene
CID 67473143
2-ethyl-2-methyl-3,3-diphenylbutanal
CID 175440032
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736

Frequently Asked Questions

What is the IUPAC name of formic acid;2-methylbutan-2-ylbenzene?
The IUPAC name of formic acid;2-methylbutan-2-ylbenzene (CID 158175832) is formic acid;2-methylbutan-2-ylbenzene.
What is the SMILES notation for formic acid;2-methylbutan-2-ylbenzene?
The canonical SMILES for formic acid;2-methylbutan-2-ylbenzene is CCC(C)(C)c1ccccc1.O=CO.
What is the InChIKey of formic acid;2-methylbutan-2-ylbenzene?
The InChIKey is FXZGWTCNQMGQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.CH2O2/c1-4-11(2,3)10-8-6-5-7-9-10;2-1-3/h5-9H,4H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;2-methylbutan-2-ylbenzene?
formic acid;2-methylbutan-2-ylbenzene has a molecular weight of 194.27 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methylbutan-2-ylbenzene is sourced from PubChem (CID 158175832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).