2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate

C18H28O2 — CID 118086801

IUPAC2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1cc(C(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-12(2)14-9-15(17(4,5)6)11-16(10-14)18(7,8)20-13(3)19/h9-12H,1-8H3
InChIKeyDFHAZKVMPDXKBS-UHFFFAOYSA-N
MW276.42 g/mol
LogP4.91
Rot. Bonds3

About 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate

2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate (PubChem CID 118086801) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate.

Molecular Properties

Compound Name2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate
PubChem CID118086801
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate
SMILESCC(=O)OC(C)(C)c1cc(C(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C18H28O2/c1-12(2)14-9-15(17(4,5)6)11-16(10-14)18(7,8)20-13(3)19/h9-12H,1-8H3
InChIKeyDFHAZKVMPDXKBS-UHFFFAOYSA-N
XLogP4.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate?
The IUPAC name of 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate (CID 118086801) is 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate.
What is the SMILES notation for 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate?
The canonical SMILES for 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate is CC(=O)OC(C)(C)c1cc(C(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate?
The InChIKey is DFHAZKVMPDXKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O2/c1-12(2)14-9-15(17(4,5)6)11-16(10-14)18(7,8)20-13(3)19/h9-12H,1-8H3.
What are the key properties of 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate?
2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate has a molecular weight of 276.42 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate is sourced from PubChem (CID 118086801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).