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

C14H20O4 — CID 170720126

IUPACmethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCC[C@]12CCCC=C1C(CC(=O)OC)OC2=O
InChIInChI=1S/C14H20O4/c1-3-7-14-8-5-4-6-10(14)11(18-13(14)16)9-12(15)17-2/h6,11H,3-5,7-9H2,1-2H3/t11?,14-/m0/s1
InChIKeyHZLZOBUQFADYCD-IAXJKZSUSA-N
MW252.31 g/mol
LogP2.37
Rot. Bonds4

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

methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (PubChem CID 170720126) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
PubChem CID170720126
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate
SMILESCCC[C@]12CCCC=C1C(CC(=O)OC)OC2=O
InChIInChI=1S/C14H20O4/c1-3-7-14-8-5-4-6-10(14)11(18-13(14)16)9-12(15)17-2/h6,11H,3-5,7-9H2,1-2H3/t11?,14-/m0/s1
InChIKeyHZLZOBUQFADYCD-IAXJKZSUSA-N
XLogP2.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.37
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 methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The IUPAC name of methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate (CID 170720126) is methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The canonical SMILES for methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is CCC[C@]12CCCC=C1C(CC(=O)OC)OC2=O.
What is the InChIKey of methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
The InChIKey is HZLZOBUQFADYCD-IAXJKZSUSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-7-14-8-5-4-6-10(14)11(18-13(14)16)9-12(15)17-2/h6,11H,3-5,7-9H2,1-2H3/t11?,14-/m0/s1.
What are the key properties of methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate?
methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate has a molecular weight of 252.31 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aS)-3-oxo-3a-propyl-1,4,5,6-tetrahydro-2-benzofuran-1-yl]acetate is sourced from PubChem (CID 170720126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).