4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile

C10H15NO2 — CID 12025669

IUPAC4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile
SMILESN#CCCC[C@H]1CO[C@H]2OCC[C@@H]12
InChIInChI=1S/C10H15NO2/c11-5-2-1-3-8-7-13-10-9(8)4-6-12-10/h8-10H,1-4,6-7H2/t8-,9-,10+/m0/s1
InChIKeyDSLRNGCYRYQTQV-LPEHRKFASA-N
MW181.23 g/mol
LogP1.69
Rot. Bonds3

About 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile

4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile (PubChem CID 12025669) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile.

Molecular Properties

Compound Name4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile
PubChem CID12025669
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile
SMILESN#CCCC[C@H]1CO[C@H]2OCC[C@@H]12
InChIInChI=1S/C10H15NO2/c11-5-2-1-3-8-7-13-10-9(8)4-6-12-10/h8-10H,1-4,6-7H2/t8-,9-,10+/m0/s1
InChIKeyDSLRNGCYRYQTQV-LPEHRKFASA-N
XLogP1.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile?
The IUPAC name of 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile (CID 12025669) is 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile.
What is the SMILES notation for 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile?
The canonical SMILES for 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile is N#CCCC[C@H]1CO[C@H]2OCC[C@@H]12.
What is the InChIKey of 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile?
The InChIKey is DSLRNGCYRYQTQV-LPEHRKFASA-N. The full InChI is InChI=1S/C10H15NO2/c11-5-2-1-3-8-7-13-10-9(8)4-6-12-10/h8-10H,1-4,6-7H2/t8-,9-,10+/m0/s1.
What are the key properties of 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile?
4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile has a molecular weight of 181.23 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]butanenitrile is sourced from PubChem (CID 12025669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).