1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene

C13H16O — CID 122393494

IUPAC1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene
SMILES[2H]C1=CCC(c2ccc(OC)cc2)CC1
InChIInChI=1S/C13H16O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-3,7-11H,4-6H2,1H3/i2D
InChIKeyXUSKBNMNCKBVGX-VMNATFBRSA-N
MW189.28 g/mol
LogP3.52
Rot. Bonds2

About 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene

1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene (PubChem CID 122393494) has the molecular formula C13H16O and a molecular weight of 189.28 g/mol. Its IUPAC name is 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene
PubChem CID122393494
Molecular FormulaC13H16O
Molecular Weight189.28 g/mol
Exact Mass189.13
IUPAC Name1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene
SMILES[2H]C1=CCC(c2ccc(OC)cc2)CC1
InChIInChI=1S/C13H16O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-3,7-11H,4-6H2,1H3/i2D
InChIKeyXUSKBNMNCKBVGX-VMNATFBRSA-N
XLogP3.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene?
The IUPAC name of 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene (CID 122393494) is 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene.
What is the SMILES notation for 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene?
The canonical SMILES for 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene is [2H]C1=CCC(c2ccc(OC)cc2)CC1.
What is the InChIKey of 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene?
The InChIKey is XUSKBNMNCKBVGX-VMNATFBRSA-N. The full InChI is InChI=1S/C13H16O/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-3,7-11H,4-6H2,1H3/i2D.
What are the key properties of 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene?
1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene has a molecular weight of 189.28 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-deuteriocyclohex-3-en-1-yl)-4-methoxybenzene is sourced from PubChem (CID 122393494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).