3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene

C10H16O — CID 69013227

IUPAC3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene
SMILESCC(C)(C)OC1C=CCC=C1
InChIInChI=1S/C10H16O/c1-10(2,3)11-9-7-5-4-6-8-9/h5-9H,4H2,1-3H3
InChIKeyWULCALSKZMAEQM-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.69
Rot. Bonds1

About 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene

3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene (PubChem CID 69013227) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene
PubChem CID69013227
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene
SMILESCC(C)(C)OC1C=CCC=C1
InChIInChI=1S/C10H16O/c1-10(2,3)11-9-7-5-4-6-8-9/h5-9H,4H2,1-3H3
InChIKeyWULCALSKZMAEQM-UHFFFAOYSA-N
XLogP2.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.69
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 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene (CID 69013227) is 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene is CC(C)(C)OC1C=CCC=C1.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene?
The InChIKey is WULCALSKZMAEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-10(2,3)11-9-7-5-4-6-8-9/h5-9H,4H2,1-3H3.
What are the key properties of 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene?
3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene has a molecular weight of 152.24 g/mol, XLogP of 2.69, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxy]cyclohexa-1,4-diene is sourced from PubChem (CID 69013227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).