1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene

C22H27NO3 — CID 166437896

IUPAC1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene
SMILESC=CC(C)(C)CC(C#CC1=CCCCC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO3/c1-4-22(2,3)16-21(15-12-18-8-6-5-7-9-18)26-17-19-10-13-20(14-11-19)23(24)25/h4,8,10-11,13-14,21H,1,5-7,9,16-17H2,2-3H3
InChIKeyZEAQFYXLXUOAEZ-UHFFFAOYSA-N
MW353.46 g/mol
LogP5.59
Rot. Bonds7

About 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene

1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene (PubChem CID 166437896) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene
PubChem CID166437896
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene
SMILESC=CC(C)(C)CC(C#CC1=CCCCC1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H27NO3/c1-4-22(2,3)16-21(15-12-18-8-6-5-7-9-18)26-17-19-10-13-20(14-11-19)23(24)25/h4,8,10-11,13-14,21H,1,5-7,9,16-17H2,2-3H3
InChIKeyZEAQFYXLXUOAEZ-UHFFFAOYSA-N
XLogP5.59
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.46
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene?
The IUPAC name of 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene (CID 166437896) is 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene.
What is the SMILES notation for 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene?
The canonical SMILES for 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene is C=CC(C)(C)CC(C#CC1=CCCCC1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene?
The InChIKey is ZEAQFYXLXUOAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-4-22(2,3)16-21(15-12-18-8-6-5-7-9-18)26-17-19-10-13-20(14-11-19)23(24)25/h4,8,10-11,13-14,21H,1,5-7,9,16-17H2,2-3H3.
What are the key properties of 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene?
1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene has a molecular weight of 353.46 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(cyclohexen-1-yl)-5,5-dimethylhept-6-en-1-yn-3-yl]oxymethyl]-4-nitrobenzene is sourced from PubChem (CID 166437896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).