methyl formate;1,2,4-trimethylbenzene

C11H16O2 — CID 143881724

IUPACmethyl formate;1,2,4-trimethylbenzene
SMILESCOC=O.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C2H4O2/c1-7-4-5-8(2)9(3)6-7;1-4-2-3/h4-6H,1-3H3;2H,1H3
InChIKeyIHBBWIHJHUIREG-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.40
Rot. Bonds1

About methyl formate;1,2,4-trimethylbenzene

methyl formate;1,2,4-trimethylbenzene (PubChem CID 143881724) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is methyl formate;1,2,4-trimethylbenzene.

Molecular Properties

Compound Namemethyl formate;1,2,4-trimethylbenzene
PubChem CID143881724
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Namemethyl formate;1,2,4-trimethylbenzene
SMILESCOC=O.Cc1ccc(C)c(C)c1
InChIInChI=1S/C9H12.C2H4O2/c1-7-4-5-8(2)9(3)6-7;1-4-2-3/h4-6H,1-3H3;2H,1H3
InChIKeyIHBBWIHJHUIREG-UHFFFAOYSA-N
XLogP2.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.40
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

1,2,4-trimethylbenzene
CID 7247
azane;1,2,4-trimethylbenzene;hydrochloride
CID 174988554
1,2,3,5-tetramethylbenzene;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 157447220
ethane;fluoromethane;1,2,4-trimethylbenzene
CID 143343895
formonitrile;1,2,4-trimethylbenzene
CID 90728107
ethane;ethene;methane;1,2,4-trimethylbenzene
CID 144526220
ethane;propane;bis(1,2,4-trimethylbenzene);1,4-xylene
CID 144816879
butane;ethane;1,2,4-trimethylbenzene
CID 143613706
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
ethene;2-methylpropane;1,2,4,5-tetramethylbenzene;1,2,4-trimethylbenzene
CID 144914268
methane;1,2,3-trimethylbenzene;1,2,4-trimethylbenzene;1,3-xylene
CID 158693883
N,3-dimethylaniline;methyl formate
CID 143511475

Frequently Asked Questions

What is the IUPAC name of methyl formate;1,2,4-trimethylbenzene?
The IUPAC name of methyl formate;1,2,4-trimethylbenzene (CID 143881724) is methyl formate;1,2,4-trimethylbenzene.
What is the SMILES notation for methyl formate;1,2,4-trimethylbenzene?
The canonical SMILES for methyl formate;1,2,4-trimethylbenzene is COC=O.Cc1ccc(C)c(C)c1.
What is the InChIKey of methyl formate;1,2,4-trimethylbenzene?
The InChIKey is IHBBWIHJHUIREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12.C2H4O2/c1-7-4-5-8(2)9(3)6-7;1-4-2-3/h4-6H,1-3H3;2H,1H3.
What are the key properties of methyl formate;1,2,4-trimethylbenzene?
methyl formate;1,2,4-trimethylbenzene has a molecular weight of 180.25 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl formate;1,2,4-trimethylbenzene is sourced from PubChem (CID 143881724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).