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

C16H24O4 — CID 170720112

IUPACpropyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCCOC(=O)CC1OC(=O)[C@@]2(CCC)CCCC=C12
InChIInChI=1S/C16H24O4/c1-3-8-16-9-6-5-7-12(16)13(20-15(16)18)11-14(17)19-10-4-2/h7,13H,3-6,8-11H2,1-2H3/t13?,16-/m0/s1
InChIKeyRUHNCOFJFZGLNP-VYIIXAMBSA-N
MW280.36 g/mol
LogP3.15
Rot. Bonds6

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

propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (PubChem CID 170720112) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Namepropyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
PubChem CID170720112
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Namepropyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCCOC(=O)CC1OC(=O)[C@@]2(CCC)CCCC=C12
InChIInChI=1S/C16H24O4/c1-3-8-16-9-6-5-7-12(16)13(20-15(16)18)11-14(17)19-10-4-2/h7,13H,3-6,8-11H2,1-2H3/t13?,16-/m0/s1
InChIKeyRUHNCOFJFZGLNP-VYIIXAMBSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.15
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 propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The IUPAC name of propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (CID 170720112) is propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.
What is the SMILES notation for propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The canonical SMILES for propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is CCCOC(=O)CC1OC(=O)[C@@]2(CCC)CCCC=C12.
What is the InChIKey of propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The InChIKey is RUHNCOFJFZGLNP-VYIIXAMBSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-8-16-9-6-5-7-12(16)13(20-15(16)18)11-14(17)19-10-4-2/h7,13H,3-6,8-11H2,1-2H3/t13?,16-/m0/s1.
What are the key properties of propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate has a molecular weight of 280.36 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 170720112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).