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

C12H20O — CID 91408728

IUPAC5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene
SMILESCCC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C12H20O/c1-5-10-6-8-11(9-7-10)13-12(2,3)4/h6,8-10H,5,7H2,1-4H3
InChIKeyMOBAEHHXCFGSGZ-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.67
Rot. Bonds2

About 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene

5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene (PubChem CID 91408728) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene
PubChem CID91408728
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene
SMILESCCC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C12H20O/c1-5-10-6-8-11(9-7-10)13-12(2,3)4/h6,8-10H,5,7H2,1-4H3
InChIKeyMOBAEHHXCFGSGZ-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
The IUPAC name of 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene (CID 91408728) is 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene.
What is the SMILES notation for 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
The canonical SMILES for 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene is CCC1C=CC(OC(C)(C)C)=CC1.
What is the InChIKey of 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
The InChIKey is MOBAEHHXCFGSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-5-10-6-8-11(9-7-10)13-12(2,3)4/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene?
5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene has a molecular weight of 180.29 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[(2-methylpropan-2-yl)oxy]cyclohexa-1,3-diene is sourced from PubChem (CID 91408728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).