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

C13H22O — CID 90907785

IUPAC2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene
SMILESCCCC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C13H22O/c1-5-6-11-7-9-12(10-8-11)14-13(2,3)4/h7,9-11H,5-6,8H2,1-4H3
InChIKeyHEYUKWMXWTWDRE-UHFFFAOYSA-N
MW194.32 g/mol
LogP4.06
Rot. Bonds3

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

2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene (PubChem CID 90907785) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene
PubChem CID90907785
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene
SMILESCCCC1C=CC(OC(C)(C)C)=CC1
InChIInChI=1S/C13H22O/c1-5-6-11-7-9-12(10-8-11)14-13(2,3)4/h7,9-11H,5-6,8H2,1-4H3
InChIKeyHEYUKWMXWTWDRE-UHFFFAOYSA-N
XLogP4.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene (CID 90907785) is 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene is CCCC1C=CC(OC(C)(C)C)=CC1.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene?
The InChIKey is HEYUKWMXWTWDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-5-6-11-7-9-12(10-8-11)14-13(2,3)4/h7,9-11H,5-6,8H2,1-4H3.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene?
2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene has a molecular weight of 194.32 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]-5-propylcyclohexa-1,3-diene is sourced from PubChem (CID 90907785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).