4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile

C14H21NO — CID 134861082

IUPAC4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile
SMILESN#CCCC[C@H]1CCC2CCCC(=O)C[C@H]21
InChIInChI=1S/C14H21NO/c15-9-2-1-4-11-7-8-12-5-3-6-13(16)10-14(11)12/h11-12,14H,1-8,10H2/t11-,12?,14-/m0/s1
InChIKeyMVPXSWXCUPXLLB-PSIKVXPXSA-N
MW219.33 g/mol
LogP3.47
Rot. Bonds3

About 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile

4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile (PubChem CID 134861082) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile
PubChem CID134861082
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile
SMILESN#CCCC[C@H]1CCC2CCCC(=O)C[C@H]21
InChIInChI=1S/C14H21NO/c15-9-2-1-4-11-7-8-12-5-3-6-13(16)10-14(11)12/h11-12,14H,1-8,10H2/t11-,12?,14-/m0/s1
InChIKeyMVPXSWXCUPXLLB-PSIKVXPXSA-N
XLogP3.47
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile?
The IUPAC name of 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile (CID 134861082) is 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile.
What is the SMILES notation for 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile?
The canonical SMILES for 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile is N#CCCC[C@H]1CCC2CCCC(=O)C[C@H]21.
What is the InChIKey of 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile?
The InChIKey is MVPXSWXCUPXLLB-PSIKVXPXSA-N. The full InChI is InChI=1S/C14H21NO/c15-9-2-1-4-11-7-8-12-5-3-6-13(16)10-14(11)12/h11-12,14H,1-8,10H2/t11-,12?,14-/m0/s1.
What are the key properties of 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile?
4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile has a molecular weight of 219.33 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,8aS)-7-oxo-2,3,3a,4,5,6,8,8a-octahydro-1H-azulen-1-yl]butanenitrile is sourced from PubChem (CID 134861082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).