2,2-diethoxy-5,6-dihydro-4H-1-benzofuran

C12H18O3 — CID 12847451

IUPAC2,2-diethoxy-5,6-dihydro-4H-1-benzofuran
SMILESCCOC1(OCC)C=C2CCCC=C2O1
InChIInChI=1S/C12H18O3/c1-3-13-12(14-4-2)9-10-7-5-6-8-11(10)15-12/h8-9H,3-7H2,1-2H3
InChIKeyXLJQDWQCWVKTCH-UHFFFAOYSA-N
MW210.27 g/mol
LogP2.74
Rot. Bonds4

About 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran

2,2-diethoxy-5,6-dihydro-4H-1-benzofuran (PubChem CID 12847451) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran.

Molecular Properties

Compound Name2,2-diethoxy-5,6-dihydro-4H-1-benzofuran
PubChem CID12847451
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name2,2-diethoxy-5,6-dihydro-4H-1-benzofuran
SMILESCCOC1(OCC)C=C2CCCC=C2O1
InChIInChI=1S/C12H18O3/c1-3-13-12(14-4-2)9-10-7-5-6-8-11(10)15-12/h8-9H,3-7H2,1-2H3
InChIKeyXLJQDWQCWVKTCH-UHFFFAOYSA-N
XLogP2.74
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-Diethoxy-4,5,6,7-tetrahydrocyclohepta[b]furan
CID 12847452
(9E)-2,2-diethoxy-5,6,7,8-tetrahydro-4H-cycloocta[b]furan
CID 12847453
[(Z)-1-(cyclohexen-1-yl)prop-1-enyl] prop-2-enyl carbonate
CID 101385200
6-Methyl-dihydrosafrol
CID 129647422
(13E)-2,2-diethoxy-5,6,7,8,9,10,11,12-octahydro-4H-cyclododeca[b]furan
CID 134920269
6-Ethyl-2,2-difluoro-4,5-dihydro-1,3-benzodioxole
CID 152797213
4-methyl-6-pentyl-2H-pyran
CID 53930683
7-Methyl-5,6-dihydrocyclopenta[b]pyran
CID 57482098
1-(2-Methoxypropan-2-yloxymethyl)cyclopentene
CID 66827692
4-Cyclohexa-1,3-dien-1-yl-1,3-dioxole
CID 67067044
2-(10-Propyltrideca-5,9-dienyl)-2-[2-(10-propyltrideca-5,9-dienyl)pyran-2-yl]oxypyran
CID 68137391
6-Ethyl-4,5-dihydro-1,3-benzodioxole
CID 68268754

Frequently Asked Questions

What is the IUPAC name of 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran?
The IUPAC name of 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran (CID 12847451) is 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran.
What is the SMILES notation for 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran?
The canonical SMILES for 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran is CCOC1(OCC)C=C2CCCC=C2O1.
What is the InChIKey of 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran?
The InChIKey is XLJQDWQCWVKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-13-12(14-4-2)9-10-7-5-6-8-11(10)15-12/h8-9H,3-7H2,1-2H3.
What are the key properties of 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran?
2,2-diethoxy-5,6-dihydro-4H-1-benzofuran has a molecular weight of 210.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethoxy-5,6-dihydro-4H-1-benzofuran is sourced from PubChem (CID 12847451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).