4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile

C15H23NO — CID 10868206

IUPAC4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile
SMILESC=COCC1=CCC[C@H](C)[C@@]1(C)CCCC#N
InChIInChI=1S/C15H23NO/c1-4-17-12-14-9-7-8-13(2)15(14,3)10-5-6-11-16/h4,9,13H,1,5-8,10,12H2,2-3H3/t13-,15+/m0/s1
InChIKeyBRRGSNDWVITSMG-DZGCQCFKSA-N
MW233.35 g/mol
LogP4.20
Rot. Bonds6

About 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile

4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile (PubChem CID 10868206) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile
PubChem CID10868206
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile
SMILESC=COCC1=CCC[C@H](C)[C@@]1(C)CCCC#N
InChIInChI=1S/C15H23NO/c1-4-17-12-14-9-7-8-13(2)15(14,3)10-5-6-11-16/h4,9,13H,1,5-8,10,12H2,2-3H3/t13-,15+/m0/s1
InChIKeyBRRGSNDWVITSMG-DZGCQCFKSA-N
XLogP4.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile?
The IUPAC name of 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile (CID 10868206) is 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile.
What is the SMILES notation for 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile?
The canonical SMILES for 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile is C=COCC1=CCC[C@H](C)[C@@]1(C)CCCC#N.
What is the InChIKey of 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile?
The InChIKey is BRRGSNDWVITSMG-DZGCQCFKSA-N. The full InChI is InChI=1S/C15H23NO/c1-4-17-12-14-9-7-8-13(2)15(14,3)10-5-6-11-16/h4,9,13H,1,5-8,10,12H2,2-3H3/t13-,15+/m0/s1.
What are the key properties of 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile?
4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile has a molecular weight of 233.35 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,6S)-2-(ethenoxymethyl)-1,6-dimethylcyclohex-2-en-1-yl]butanenitrile is sourced from PubChem (CID 10868206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).