tert-butylbenzene;methyl formate

C12H18O2 — CID 174802474

IUPACtert-butylbenzene;methyl formate
SMILESCC(C)(C)c1ccccc1.COC=O
InChIInChI=1S/C10H14.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-4-2-3/h4-8H,1-3H3;2H,1H3
InChIKeyLFYZSNWRNUJCKQ-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.77
Rot. Bonds1

About tert-butylbenzene;methyl formate

tert-butylbenzene;methyl formate (PubChem CID 174802474) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is tert-butylbenzene;methyl formate.

Molecular Properties

Compound Nametert-butylbenzene;methyl formate
PubChem CID174802474
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Nametert-butylbenzene;methyl formate
SMILESCC(C)(C)c1ccccc1.COC=O
InChIInChI=1S/C10H14.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-4-2-3/h4-8H,1-3H3;2H,1H3
InChIKeyLFYZSNWRNUJCKQ-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 171375456
CID 171375456
1-tert-butyl-3-chlorobenzene;methyl formate
CID 156883526
tert-butylbenzene;chloromethane;ethane
CID 91149652
tert-butylbenzene;2,2-dimethylpropane;methane
CID 160959011
tert-butylbenzene;molecular nitrogen
CID 146464751
benzene;tert-butylbenzene;bis(2,2-dimethylpropane);ethane
CID 158670454
1-tert-butyl-2-chlorobenzene;methyl formate
CID 174955342
ethane;methyl formate;naphthalene
CID 91128100
tert-butylbenzene;methanimine
CID 174908280
tert-butylbenzene;diphenylphosphorylformaldehyde
CID 174403578
tert-butylbenzene;N,N-dimethylmethanamine;ethane
CID 158234617
tert-butylbenzene;sulfuric acid;hydrochloride
CID 175109933

Frequently Asked Questions

What is the IUPAC name of tert-butylbenzene;methyl formate?
The IUPAC name of tert-butylbenzene;methyl formate (CID 174802474) is tert-butylbenzene;methyl formate.
What is the SMILES notation for tert-butylbenzene;methyl formate?
The canonical SMILES for tert-butylbenzene;methyl formate is CC(C)(C)c1ccccc1.COC=O.
What is the InChIKey of tert-butylbenzene;methyl formate?
The InChIKey is LFYZSNWRNUJCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C2H4O2/c1-10(2,3)9-7-5-4-6-8-9;1-4-2-3/h4-8H,1-3H3;2H,1H3.
What are the key properties of tert-butylbenzene;methyl formate?
tert-butylbenzene;methyl formate has a molecular weight of 194.27 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butylbenzene;methyl formate is sourced from PubChem (CID 174802474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).