2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate

C22H34O4 — CID 90907142

IUPAC2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate
SMILESCCC(=O)OCC(C)c1cc(C(C)COC(=O)CC)cc(C(C)(C)C)c1
InChIInChI=1S/C22H34O4/c1-8-20(23)25-13-15(3)17-10-18(12-19(11-17)22(5,6)7)16(4)14-26-21(24)9-2/h10-12,15-16H,8-9,13-14H2,1-7H3
InChIKeyUDFZMIVXKTWTGK-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.10
Rot. Bonds8

About 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate

2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate (PubChem CID 90907142) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate.

Molecular Properties

Compound Name2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate
PubChem CID90907142
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate
SMILESCCC(=O)OCC(C)c1cc(C(C)COC(=O)CC)cc(C(C)(C)C)c1
InChIInChI=1S/C22H34O4/c1-8-20(23)25-13-15(3)17-10-18(12-19(11-17)22(5,6)7)16(4)14-26-21(24)9-2/h10-12,15-16H,8-9,13-14H2,1-7H3
InChIKeyUDFZMIVXKTWTGK-UHFFFAOYSA-N
XLogP5.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate?
The IUPAC name of 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate (CID 90907142) is 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate.
What is the SMILES notation for 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate?
The canonical SMILES for 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate is CCC(=O)OCC(C)c1cc(C(C)COC(=O)CC)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate?
The InChIKey is UDFZMIVXKTWTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-8-20(23)25-13-15(3)17-10-18(12-19(11-17)22(5,6)7)16(4)14-26-21(24)9-2/h10-12,15-16H,8-9,13-14H2,1-7H3.
What are the key properties of 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate?
2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate has a molecular weight of 362.51 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-(1-propanoyloxypropan-2-yl)phenyl]propyl propanoate is sourced from PubChem (CID 90907142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).