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

C16H24O5 — CID 170720111

IUPAC2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCC[C@]12CCCC=C1C(CC(=O)OCCOC)OC2=O
InChIInChI=1S/C16H24O5/c1-3-7-16-8-5-4-6-12(16)13(21-15(16)18)11-14(17)20-10-9-19-2/h6,13H,3-5,7-11H2,1-2H3/t13?,16-/m0/s1
InChIKeyBFQYMCYQJSKPKA-VYIIXAMBSA-N
MW296.36 g/mol
LogP2.39
Rot. Bonds7

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

2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (PubChem CID 170720111) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Name2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
PubChem CID170720111
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCC[C@]12CCCC=C1C(CC(=O)OCCOC)OC2=O
InChIInChI=1S/C16H24O5/c1-3-7-16-8-5-4-6-12(16)13(21-15(16)18)11-14(17)20-10-9-19-2/h6,13H,3-5,7-11H2,1-2H3/t13?,16-/m0/s1
InChIKeyBFQYMCYQJSKPKA-VYIIXAMBSA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The IUPAC name of 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (CID 170720111) is 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.
What is the SMILES notation for 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The canonical SMILES for 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is CCC[C@]12CCCC=C1C(CC(=O)OCCOC)OC2=O.
What is the InChIKey of 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The InChIKey is BFQYMCYQJSKPKA-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H24O5/c1-3-7-16-8-5-4-6-12(16)13(21-15(16)18)11-14(17)20-10-9-19-2/h6,13H,3-5,7-11H2,1-2H3/t13?,16-/m0/s1.
What are the key properties of 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate has a molecular weight of 296.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 170720111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).