2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate

C21H34O4 — CID 170720125

IUPAC2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCCCC(CC)COC(=O)C[C@H]1OC(=O)[C@@]2(CCC)CCCC=C12
InChIInChI=1S/C21H34O4/c1-4-7-10-16(6-3)15-24-19(22)14-18-17-11-8-9-13-21(17,12-5-2)20(23)25-18/h11,16,18H,4-10,12-15H2,1-3H3/t16?,18-,21+/m1/s1
InChIKeyITESKTKSBKFEIT-OHIWNTBFSA-N
MW350.50 g/mol
LogP4.96
Rot. Bonds10

About 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate

2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (PubChem CID 170720125) has the molecular formula C21H34O4 and a molecular weight of 350.50 g/mol. Its IUPAC name is 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Name2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
PubChem CID170720125
Molecular FormulaC21H34O4
Molecular Weight350.50 g/mol
Exact Mass350.25
IUPAC Name2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCCCC(CC)COC(=O)C[C@H]1OC(=O)[C@@]2(CCC)CCCC=C12
InChIInChI=1S/C21H34O4/c1-4-7-10-16(6-3)15-24-19(22)14-18-17-11-8-9-13-21(17,12-5-2)20(23)25-18/h11,16,18H,4-10,12-15H2,1-3H3/t16?,18-,21+/m1/s1
InChIKeyITESKTKSBKFEIT-OHIWNTBFSA-N
XLogP4.96
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.50
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The IUPAC name of 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (CID 170720125) is 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.
What is the SMILES notation for 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The canonical SMILES for 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is CCCCC(CC)COC(=O)C[C@H]1OC(=O)[C@@]2(CCC)CCCC=C12.
What is the InChIKey of 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The InChIKey is ITESKTKSBKFEIT-OHIWNTBFSA-N. The full InChI is InChI=1S/C21H34O4/c1-4-7-10-16(6-3)15-24-19(22)14-18-17-11-8-9-13-21(17,12-5-2)20(23)25-18/h11,16,18H,4-10,12-15H2,1-3H3/t16?,18-,21+/m1/s1.
What are the key properties of 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate has a molecular weight of 350.50 g/mol, XLogP of 4.96, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 2-[(1R,3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 170720125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).