5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran

C16H20O3 — CID 134907407

IUPAC5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran
SMILESCC1(C)COC(CCc2ccc3occc3c2)OC1
InChIInChI=1S/C16H20O3/c1-16(2)10-18-15(19-11-16)6-4-12-3-5-14-13(9-12)7-8-17-14/h3,5,7-9,15H,4,6,10-11H2,1-2H3
InChIKeyBAESLNFHLVWBAU-UHFFFAOYSA-N
MW260.33 g/mol
LogP3.76
Rot. Bonds3

About 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran

5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran (PubChem CID 134907407) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran.

Molecular Properties

Compound Name5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran
PubChem CID134907407
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran
SMILESCC1(C)COC(CCc2ccc3occc3c2)OC1
InChIInChI=1S/C16H20O3/c1-16(2)10-18-15(19-11-16)6-4-12-3-5-14-13(9-12)7-8-17-14/h3,5,7-9,15H,4,6,10-11H2,1-2H3
InChIKeyBAESLNFHLVWBAU-UHFFFAOYSA-N
XLogP3.76
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran?
The IUPAC name of 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran (CID 134907407) is 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran.
What is the SMILES notation for 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran?
The canonical SMILES for 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran is CC1(C)COC(CCc2ccc3occc3c2)OC1.
What is the InChIKey of 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran?
The InChIKey is BAESLNFHLVWBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O3/c1-16(2)10-18-15(19-11-16)6-4-12-3-5-14-13(9-12)7-8-17-14/h3,5,7-9,15H,4,6,10-11H2,1-2H3.
What are the key properties of 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran?
5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran has a molecular weight of 260.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-benzofuran is sourced from PubChem (CID 134907407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).