2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan

C9H14O — CID 139024054

IUPAC2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1ccco1
InChIInChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3/i1D3,2D2,3D2,4D2,6D2
InChIKeyYVBAUDVGOFCUSG-WRAAEXSDSA-N
MW149.28 g/mol
LogP3.01
Rot. Bonds5

About 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan

2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan (PubChem CID 139024054) has the molecular formula C9H14O and a molecular weight of 149.28 g/mol. Its IUPAC name is 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan.

Molecular Properties

Compound Name2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan
PubChem CID139024054
Molecular FormulaC9H14O
Molecular Weight149.28 g/mol
Exact Mass149.17
IUPAC Name2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan
SMILES[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1ccco1
InChIInChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3/i1D3,2D2,3D2,4D2,6D2
InChIKeyYVBAUDVGOFCUSG-WRAAEXSDSA-N
XLogP3.01
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan?
The IUPAC name of 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan (CID 139024054) is 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan.
What is the SMILES notation for 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan?
The canonical SMILES for 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan is [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])c1ccco1.
What is the InChIKey of 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan?
The InChIKey is YVBAUDVGOFCUSG-WRAAEXSDSA-N. The full InChI is InChI=1S/C9H14O/c1-2-3-4-6-9-7-5-8-10-9/h5,7-8H,2-4,6H2,1H3/i1D3,2D2,3D2,4D2,6D2.
What are the key properties of 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan?
2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan has a molecular weight of 149.28 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,3,3,4,4,5,5,5-undecadeuteriopentyl)furan is sourced from PubChem (CID 139024054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).