formic acid;2-methylpropylbenzene

C11H16O2 — CID 162001374

IUPACformic acid;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.O=CO
InChIInChI=1S/C10H14.CH2O2/c1-9(2)8-10-6-4-3-5-7-10;2-1-3/h3-7,9H,8H2,1-2H3;1H,(H,2,3)
InChIKeyYSGKLGSKOCLPDX-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.59
Rot. Bonds2

About formic acid;2-methylpropylbenzene

formic acid;2-methylpropylbenzene (PubChem CID 162001374) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is formic acid;2-methylpropylbenzene.

Molecular Properties

Compound Nameformic acid;2-methylpropylbenzene
PubChem CID162001374
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Nameformic acid;2-methylpropylbenzene
SMILESCC(C)Cc1ccccc1.O=CO
InChIInChI=1S/C10H14.CH2O2/c1-9(2)8-10-6-4-3-5-7-10;2-1-3/h3-7,9H,8H2,1-2H3;1H,(H,2,3)
InChIKeyYSGKLGSKOCLPDX-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.59
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

ethane;2-methylpropylbenzene
CID 162200929
1-(2-methylpropyl)-4-(2-phenylethyl)benzene
CID 56625667
bis(2,3-dimethylbutane);bis(2-methylpropane);bis(2-methylpropan-1-ol);bis(2-methylpropylbenzene)
CID 162250352
2-methylpropylbenzene;1-[4-(2-methylpropyl)phenyl]ethanone
CID 23168110
ethane;formic acid;N-(1-phenylpropan-2-yl)acetamide
CID 177356857
1-fluoro-4-(2-methylpropyl)benzene;2-methylpropylbenzene
CID 145233135
methane;2-methylpropylbenzene;pentane
CID 162015938
butanoyloxy formate;2-methylpropylbenzene
CID 174942976
1-deuterio-2-(2-methylpropyl)benzene
CID 18666415
(2S)-2-benzyl-3-methylbutanal
CID 12021275
hydroxy-oxo-(1-phenylpropan-2-yl)phosphanium
CID 67592764
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346

Frequently Asked Questions

What is the IUPAC name of formic acid;2-methylpropylbenzene?
The IUPAC name of formic acid;2-methylpropylbenzene (CID 162001374) is formic acid;2-methylpropylbenzene.
What is the SMILES notation for formic acid;2-methylpropylbenzene?
The canonical SMILES for formic acid;2-methylpropylbenzene is CC(C)Cc1ccccc1.O=CO.
What is the InChIKey of formic acid;2-methylpropylbenzene?
The InChIKey is YSGKLGSKOCLPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.CH2O2/c1-9(2)8-10-6-4-3-5-7-10;2-1-3/h3-7,9H,8H2,1-2H3;1H,(H,2,3).
What are the key properties of formic acid;2-methylpropylbenzene?
formic acid;2-methylpropylbenzene has a molecular weight of 180.25 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methylpropylbenzene is sourced from PubChem (CID 162001374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).