3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile

C21H23NO2 — CID 44591124

IUPAC3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(C#N)c2)C(C)(C)CCC1O
InChIInChI=1S/C21H23NO2/c1-15-19(21(2,3)12-11-20(15)24)10-9-18(23)8-7-16-5-4-6-17(13-16)14-22/h4-10,13,20,24H,11-12H2,1-3H3/b8-7+,10-9+
InChIKeyVLGLLRBCSNVMTP-XBLVEGMJSA-N
MW321.42 g/mol
LogP4.19
Rot. Bonds4

About 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile

3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile (PubChem CID 44591124) has the molecular formula C21H23NO2 and a molecular weight of 321.42 g/mol. Its IUPAC name is 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile.

Molecular Properties

Compound Name3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile
PubChem CID44591124
Molecular FormulaC21H23NO2
Molecular Weight321.42 g/mol
Exact Mass321.17
IUPAC Name3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile
SMILESCC1=C(/C=C/C(=O)/C=C/c2cccc(C#N)c2)C(C)(C)CCC1O
InChIInChI=1S/C21H23NO2/c1-15-19(21(2,3)12-11-20(15)24)10-9-18(23)8-7-16-5-4-6-17(13-16)14-22/h4-10,13,20,24H,11-12H2,1-3H3/b8-7+,10-9+
InChIKeyVLGLLRBCSNVMTP-XBLVEGMJSA-N
XLogP4.19
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile?
The IUPAC name of 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile (CID 44591124) is 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile.
What is the SMILES notation for 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile?
The canonical SMILES for 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile is CC1=C(/C=C/C(=O)/C=C/c2cccc(C#N)c2)C(C)(C)CCC1O.
What is the InChIKey of 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile?
The InChIKey is VLGLLRBCSNVMTP-XBLVEGMJSA-N. The full InChI is InChI=1S/C21H23NO2/c1-15-19(21(2,3)12-11-20(15)24)10-9-18(23)8-7-16-5-4-6-17(13-16)14-22/h4-10,13,20,24H,11-12H2,1-3H3/b8-7+,10-9+.
What are the key properties of 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile?
3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile has a molecular weight of 321.42 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,4E)-5-(3-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3-oxopenta-1,4-dienyl]benzonitrile is sourced from PubChem (CID 44591124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).