tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate

C18H24O4 — CID 19602907

IUPACtert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C18H24O4/c1-18(2,3)22-17(20)12-21-16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3
InChIKeyRKHBAHJQWVWZJS-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.63
Rot. Bonds4

About tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate

tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate (PubChem CID 19602907) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
PubChem CID19602907
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nametert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C18H24O4/c1-18(2,3)22-17(20)12-21-16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3
InChIKeyRKHBAHJQWVWZJS-UHFFFAOYSA-N
XLogP3.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate (CID 19602907) is tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C2CCC(=O)CC2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate?
The InChIKey is RKHBAHJQWVWZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(2,3)22-17(20)12-21-16-10-6-14(7-11-16)13-4-8-15(19)9-5-13/h6-7,10-11,13H,4-5,8-9,12H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate?
tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate has a molecular weight of 304.39 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate is sourced from PubChem (CID 19602907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).