ethane;methyl 2-methyl-6-propan-2-ylbenzoate

C14H22O2 — CID 144651677

IUPACethane;methyl 2-methyl-6-propan-2-ylbenzoate
SMILESCC.COC(=O)c1c(C)cccc1C(C)C
InChIInChI=1S/C12H16O2.C2H6/c1-8(2)10-7-5-6-9(3)11(10)12(13)14-4;1-2/h5-8H,1-4H3;1-2H3
InChIKeyNNPPIXFNHXBPTR-UHFFFAOYSA-N
MW222.33 g/mol
LogP3.93
Rot. Bonds2

About ethane;methyl 2-methyl-6-propan-2-ylbenzoate

ethane;methyl 2-methyl-6-propan-2-ylbenzoate (PubChem CID 144651677) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethane;methyl 2-methyl-6-propan-2-ylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-6-propan-2-ylbenzoate
PubChem CID144651677
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Nameethane;methyl 2-methyl-6-propan-2-ylbenzoate
SMILESCC.COC(=O)c1c(C)cccc1C(C)C
InChIInChI=1S/C12H16O2.C2H6/c1-8(2)10-7-5-6-9(3)11(10)12(13)14-4;1-2/h5-8H,1-4H3;1-2H3
InChIKeyNNPPIXFNHXBPTR-UHFFFAOYSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-[(1R)-1-aminoethyl]-6-methylbenzoate
CID 131124191
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370
methyl 2-(1-cyclopropylethyl)-6-propan-2-ylbenzoate
CID 175048002
[2,6-di(propan-2-yl)benzoyl] 2,6-di(propan-2-yl)benzenecarboperoxoate
CID 141216683
methyl 2-amino-6-(1-ethoxy-1-oxopropan-2-yl)benzoate
CID 23120368
methyl 2-methyl-6-methylsulfonylbenzoate
CID 174534028
methyl 2-(bromomethyl)-3-propan-2-ylbenzoate
CID 91380852
dimethyl 3-hydroxy-6-methylbenzene-1,2-dicarboxylate
CID 14671429
N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 729062
methyl 2-(ethylamino)-6-methylbenzoate
CID 130734584
methyl 5-[[2,6-di(propan-2-yl)phenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55335094
2-methoxycarbonyl-3,6-dimethylbenzoic acid
CID 103845883

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-6-propan-2-ylbenzoate?
The IUPAC name of ethane;methyl 2-methyl-6-propan-2-ylbenzoate (CID 144651677) is ethane;methyl 2-methyl-6-propan-2-ylbenzoate.
What is the SMILES notation for ethane;methyl 2-methyl-6-propan-2-ylbenzoate?
The canonical SMILES for ethane;methyl 2-methyl-6-propan-2-ylbenzoate is CC.COC(=O)c1c(C)cccc1C(C)C.
What is the InChIKey of ethane;methyl 2-methyl-6-propan-2-ylbenzoate?
The InChIKey is NNPPIXFNHXBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2.C2H6/c1-8(2)10-7-5-6-9(3)11(10)12(13)14-4;1-2/h5-8H,1-4H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-6-propan-2-ylbenzoate?
ethane;methyl 2-methyl-6-propan-2-ylbenzoate has a molecular weight of 222.33 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-6-propan-2-ylbenzoate is sourced from PubChem (CID 144651677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).