2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one

C17H26O3 — CID 102100283

IUPAC2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one
SMILESC=CCC1C(=O)CC2CC(C)CC3OC(OCC)CC231
InChIInChI=1S/C17H26O3/c1-4-6-13-14(18)9-12-7-11(3)8-15-17(12,13)10-16(20-15)19-5-2/h4,11-13,15-16H,1,5-10H2,2-3H3
InChIKeyHFRUVNXLVWGWGM-UHFFFAOYSA-N
MW278.39 g/mol
LogP3.34
Rot. Bonds4

About 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one

2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one (PubChem CID 102100283) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one.

Molecular Properties

Compound Name2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one
PubChem CID102100283
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one
SMILESC=CCC1C(=O)CC2CC(C)CC3OC(OCC)CC231
InChIInChI=1S/C17H26O3/c1-4-6-13-14(18)9-12-7-11(3)8-15-17(12,13)10-16(20-15)19-5-2/h4,11-13,15-16H,1,5-10H2,2-3H3
InChIKeyHFRUVNXLVWGWGM-UHFFFAOYSA-N
XLogP3.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one?
The IUPAC name of 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one (CID 102100283) is 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one.
What is the SMILES notation for 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one?
The canonical SMILES for 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one is C=CCC1C(=O)CC2CC(C)CC3OC(OCC)CC231.
What is the InChIKey of 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one?
The InChIKey is HFRUVNXLVWGWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-6-13-14(18)9-12-7-11(3)8-15-17(12,13)10-16(20-15)19-5-2/h4,11-13,15-16H,1,5-10H2,2-3H3.
What are the key properties of 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one?
2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one has a molecular weight of 278.39 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-methyl-9-prop-2-enyl-2,3a,4,5,6,6a,7,9-octahydro-1H-cyclopenta[d][1]benzofuran-8-one is sourced from PubChem (CID 102100283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).