2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene

C12H18O — CID 12022832

IUPAC2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=CC2C=CC1C2OC(C)(C)C
InChIInChI=1S/C12H18O/c1-8-7-9-5-6-10(8)11(9)13-12(2,3)4/h5-7,9-11H,1-4H3
InChIKeyHOWMDKGFWIURCO-UHFFFAOYSA-N
MW178.27 g/mol
LogP2.93
Rot. Bonds1

About 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene

2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene (PubChem CID 12022832) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene.

Molecular Properties

Compound Name2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene
PubChem CID12022832
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene
SMILESCC1=CC2C=CC1C2OC(C)(C)C
InChIInChI=1S/C12H18O/c1-8-7-9-5-6-10(8)11(9)13-12(2,3)4/h5-7,9-11H,1-4H3
InChIKeyHOWMDKGFWIURCO-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.93
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 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene?
The IUPAC name of 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene (CID 12022832) is 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene.
What is the SMILES notation for 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene?
The canonical SMILES for 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene is CC1=CC2C=CC1C2OC(C)(C)C.
What is the InChIKey of 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene?
The InChIKey is HOWMDKGFWIURCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O/c1-8-7-9-5-6-10(8)11(9)13-12(2,3)4/h5-7,9-11H,1-4H3.
What are the key properties of 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene?
2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene has a molecular weight of 178.27 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[(2-methylpropan-2-yl)oxy]bicyclo[2.2.1]hepta-2,5-diene is sourced from PubChem (CID 12022832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).