5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene

C13H22O — CID 123709959

IUPAC5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene
SMILESCC1C=CC(OC(C)C)=C(C(C)C)C1
InChIInChI=1S/C13H22O/c1-9(2)12-8-11(5)6-7-13(12)14-10(3)4/h6-7,9-11H,8H2,1-5H3
InChIKeyLKSHVDDYSJKEJN-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.92
Rot. Bonds3

About 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene

5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene (PubChem CID 123709959) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene
PubChem CID123709959
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene
SMILESCC1C=CC(OC(C)C)=C(C(C)C)C1
InChIInChI=1S/C13H22O/c1-9(2)12-8-11(5)6-7-13(12)14-10(3)4/h6-7,9-11H,8H2,1-5H3
InChIKeyLKSHVDDYSJKEJN-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene?
The IUPAC name of 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene (CID 123709959) is 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene.
What is the SMILES notation for 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene?
The canonical SMILES for 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene is CC1C=CC(OC(C)C)=C(C(C)C)C1.
What is the InChIKey of 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene?
The InChIKey is LKSHVDDYSJKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9(2)12-8-11(5)6-7-13(12)14-10(3)4/h6-7,9-11H,8H2,1-5H3.
What are the key properties of 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene?
5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene has a molecular weight of 194.32 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-propan-2-yl-2-propan-2-yloxycyclohexa-1,3-diene is sourced from PubChem (CID 123709959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).