tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate

C18H24O4 — CID 162148051

IUPACtert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CCCCC(=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C18H24O4/c1-18(2,3)22-17(20)7-5-4-6-15(19)14-9-8-13-10-11-21-16(13)12-14/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyZKVFHKQYJKSIFB-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.71
Rot. Bonds6

About tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate

tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate (PubChem CID 162148051) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate.

Molecular Properties

Compound Nametert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate
PubChem CID162148051
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Nametert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate
SMILESCC(C)(C)OC(=O)CCCCC(=O)c1ccc2c(c1)OCC2
InChIInChI=1S/C18H24O4/c1-18(2,3)22-17(20)7-5-4-6-15(19)14-9-8-13-10-11-21-16(13)12-14/h8-9,12H,4-7,10-11H2,1-3H3
InChIKeyZKVFHKQYJKSIFB-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?
The IUPAC name of tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate (CID 162148051) is tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate.
What is the SMILES notation for tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?
The canonical SMILES for tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate is CC(C)(C)OC(=O)CCCCC(=O)c1ccc2c(c1)OCC2.
What is the InChIKey of tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?
The InChIKey is ZKVFHKQYJKSIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-18(2,3)22-17(20)7-5-4-6-15(19)14-9-8-13-10-11-21-16(13)12-14/h8-9,12H,4-7,10-11H2,1-3H3.
What are the key properties of tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate?
tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate has a molecular weight of 304.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2,3-dihydro-1-benzofuran-6-yl)-6-oxohexanoate is sourced from PubChem (CID 162148051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).