7,7-dimethyl-1,5,6,8-tetrahydroisochromene

C11H16O — CID 173173464

IUPAC7,7-dimethyl-1,5,6,8-tetrahydroisochromene
SMILESCC1(C)CCC2=C(COC=C2)C1
InChIInChI=1S/C11H16O/c1-11(2)5-3-9-4-6-12-8-10(9)7-11/h4,6H,3,5,7-8H2,1-2H3
InChIKeyCOCSDKCNKPTPIY-UHFFFAOYSA-N
MW164.25 g/mol
LogP3.04
Rot. Bonds

About 7,7-dimethyl-1,5,6,8-tetrahydroisochromene

7,7-dimethyl-1,5,6,8-tetrahydroisochromene (PubChem CID 173173464) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 7,7-dimethyl-1,5,6,8-tetrahydroisochromene.

Molecular Properties

Compound Name7,7-dimethyl-1,5,6,8-tetrahydroisochromene
PubChem CID173173464
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name7,7-dimethyl-1,5,6,8-tetrahydroisochromene
SMILESCC1(C)CCC2=C(COC=C2)C1
InChIInChI=1S/C11H16O/c1-11(2)5-3-9-4-6-12-8-10(9)7-11/h4,6H,3,5,7-8H2,1-2H3
InChIKeyCOCSDKCNKPTPIY-UHFFFAOYSA-N
XLogP3.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-1,5,6,8-tetrahydroisochromene?
The IUPAC name of 7,7-dimethyl-1,5,6,8-tetrahydroisochromene (CID 173173464) is 7,7-dimethyl-1,5,6,8-tetrahydroisochromene.
What is the SMILES notation for 7,7-dimethyl-1,5,6,8-tetrahydroisochromene?
The canonical SMILES for 7,7-dimethyl-1,5,6,8-tetrahydroisochromene is CC1(C)CCC2=C(COC=C2)C1.
What is the InChIKey of 7,7-dimethyl-1,5,6,8-tetrahydroisochromene?
The InChIKey is COCSDKCNKPTPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-11(2)5-3-9-4-6-12-8-10(9)7-11/h4,6H,3,5,7-8H2,1-2H3.
What are the key properties of 7,7-dimethyl-1,5,6,8-tetrahydroisochromene?
7,7-dimethyl-1,5,6,8-tetrahydroisochromene has a molecular weight of 164.25 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethyl-1,5,6,8-tetrahydroisochromene is sourced from PubChem (CID 173173464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).