(1-methylcyclopropyl) 2,4,6-trimethylbenzoate

C14H18O2 — CID 22095711

IUPAC(1-methylcyclopropyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC2(C)CC2)c(C)c1
InChIInChI=1S/C14H18O2/c1-9-7-10(2)12(11(3)8-9)13(15)16-14(4)5-6-14/h7-8H,5-6H2,1-4H3
InChIKeyCHFGXHAQGAGMKU-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.32
Rot. Bonds2

About (1-methylcyclopropyl) 2,4,6-trimethylbenzoate

(1-methylcyclopropyl) 2,4,6-trimethylbenzoate (PubChem CID 22095711) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is (1-methylcyclopropyl) 2,4,6-trimethylbenzoate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 2,4,6-trimethylbenzoate
PubChem CID22095711
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name(1-methylcyclopropyl) 2,4,6-trimethylbenzoate
SMILESCc1cc(C)c(C(=O)OC2(C)CC2)c(C)c1
InChIInChI=1S/C14H18O2/c1-9-7-10(2)12(11(3)8-9)13(15)16-14(4)5-6-14/h7-8H,5-6H2,1-4H3
InChIKeyCHFGXHAQGAGMKU-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 2,4,6-trimethylbenzoate?
The IUPAC name of (1-methylcyclopropyl) 2,4,6-trimethylbenzoate (CID 22095711) is (1-methylcyclopropyl) 2,4,6-trimethylbenzoate.
What is the SMILES notation for (1-methylcyclopropyl) 2,4,6-trimethylbenzoate?
The canonical SMILES for (1-methylcyclopropyl) 2,4,6-trimethylbenzoate is Cc1cc(C)c(C(=O)OC2(C)CC2)c(C)c1.
What is the InChIKey of (1-methylcyclopropyl) 2,4,6-trimethylbenzoate?
The InChIKey is CHFGXHAQGAGMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-9-7-10(2)12(11(3)8-9)13(15)16-14(4)5-6-14/h7-8H,5-6H2,1-4H3.
What are the key properties of (1-methylcyclopropyl) 2,4,6-trimethylbenzoate?
(1-methylcyclopropyl) 2,4,6-trimethylbenzoate has a molecular weight of 218.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 2,4,6-trimethylbenzoate is sourced from PubChem (CID 22095711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).