ethyl 2,4,6-tri(propan-2-yl)benzoate

C18H28O2 — CID 7015413

IUPACethyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H28O2/c1-8-20-18(19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3
InChIKeySNMLXTDVQDHSKS-UHFFFAOYSA-N
MW276.42 g/mol
LogP5.23
Rot. Bonds5

About ethyl 2,4,6-tri(propan-2-yl)benzoate

ethyl 2,4,6-tri(propan-2-yl)benzoate (PubChem CID 7015413) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl 2,4,6-tri(propan-2-yl)benzoate.

Molecular Properties

Compound Nameethyl 2,4,6-tri(propan-2-yl)benzoate
PubChem CID7015413
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Nameethyl 2,4,6-tri(propan-2-yl)benzoate
SMILESCCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C18H28O2/c1-8-20-18(19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3
InChIKeySNMLXTDVQDHSKS-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4,6-tri(propan-2-yl)benzoate?
The IUPAC name of ethyl 2,4,6-tri(propan-2-yl)benzoate (CID 7015413) is ethyl 2,4,6-tri(propan-2-yl)benzoate.
What is the SMILES notation for ethyl 2,4,6-tri(propan-2-yl)benzoate?
The canonical SMILES for ethyl 2,4,6-tri(propan-2-yl)benzoate is CCOC(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of ethyl 2,4,6-tri(propan-2-yl)benzoate?
The InChIKey is SNMLXTDVQDHSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-8-20-18(19)17-15(12(4)5)9-14(11(2)3)10-16(17)13(6)7/h9-13H,8H2,1-7H3.
What are the key properties of ethyl 2,4,6-tri(propan-2-yl)benzoate?
ethyl 2,4,6-tri(propan-2-yl)benzoate has a molecular weight of 276.42 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4,6-tri(propan-2-yl)benzoate is sourced from PubChem (CID 7015413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).