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

C15H25NO — CID 12964942

IUPAC4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile
SMILESN#CCCC[C@@H]1CC[C@@H]2CCCCC[C@]12CO
InChIInChI=1S/C15H25NO/c16-11-5-3-7-14-9-8-13-6-2-1-4-10-15(13,14)12-17/h13-14,17H,1-10,12H2/t13-,14+,15+/m0/s1
InChIKeyKEKZYWPGUNHZIE-RRFJBIMHSA-N
MW235.37 g/mol
LogP3.65
Rot. Bonds4

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

4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile (PubChem CID 12964942) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile
PubChem CID12964942
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile
SMILESN#CCCC[C@@H]1CC[C@@H]2CCCCC[C@]12CO
InChIInChI=1S/C15H25NO/c16-11-5-3-7-14-9-8-13-6-2-1-4-10-15(13,14)12-17/h13-14,17H,1-10,12H2/t13-,14+,15+/m0/s1
InChIKeyKEKZYWPGUNHZIE-RRFJBIMHSA-N
XLogP3.65
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
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-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile?
The IUPAC name of 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile (CID 12964942) is 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile.
What is the SMILES notation for 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile?
The canonical SMILES for 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile is N#CCCC[C@@H]1CC[C@@H]2CCCCC[C@]12CO.
What is the InChIKey of 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile?
The InChIKey is KEKZYWPGUNHZIE-RRFJBIMHSA-N. The full InChI is InChI=1S/C15H25NO/c16-11-5-3-7-14-9-8-13-6-2-1-4-10-15(13,14)12-17/h13-14,17H,1-10,12H2/t13-,14+,15+/m0/s1.
What are the key properties of 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile?
4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile has a molecular weight of 235.37 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,3aS,8aR)-8a-(hydroxymethyl)-2,3,3a,4,5,6,7,8-octahydro-1H-azulen-1-yl]butanenitrile is sourced from PubChem (CID 12964942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).