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

C11H16O — CID 57077631

IUPAC8,8-dimethyl-1,6,7,8a-tetrahydroisochromene
SMILESCC1(C)CCC=C2C=COCC21
InChIInChI=1S/C11H16O/c1-11(2)6-3-4-9-5-7-12-8-10(9)11/h4-5,7,10H,3,6,8H2,1-2H3
InChIKeyBXEJGXOFGCBXLB-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.89
Rot. Bonds

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

8,8-dimethyl-1,6,7,8a-tetrahydroisochromene (PubChem CID 57077631) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene.

Molecular Properties

Compound Name8,8-dimethyl-1,6,7,8a-tetrahydroisochromene
PubChem CID57077631
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name8,8-dimethyl-1,6,7,8a-tetrahydroisochromene
SMILESCC1(C)CCC=C2C=COCC21
InChIInChI=1S/C11H16O/c1-11(2)6-3-4-9-5-7-12-8-10(9)11/h4-5,7,10H,3,6,8H2,1-2H3
InChIKeyBXEJGXOFGCBXLB-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-Oxatricyclo[10.4.0.02,7]hexadeca-4,6,9,13,15-pentaene
CID 123166540
(1S,8aR)-6-methoxy-1,8a-dimethyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 11095466
(3R,6R)-3-methyl-6-[1-[(1E)-2-methylbuta-1,3-dienoxy]propan-2-yl]cyclohexene
CID 14467453
6-[(1E,3E)-4-methoxy-3-methylbuta-1,3-dienyl]-1,5,5-trimethylcyclohexene
CID 122205507
2-(2-Methoxyethenyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 134833668
6-(Methoxymethyl)-1,4,5,6-tetramethylcyclohexene
CID 134866239
(1S,5R)-2-[(E)-2-methoxyethenyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 134987512
6-methoxy-8a-methyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 15071045
(8aS)-6-methoxy-8a-methyl-2,3,7,8-tetrahydro-1H-naphthalene
CID 54155012
3-Ethoxy-1,2,4a,8a-tetrahydronaphthalene
CID 57127371
6,7,8,8a-tetrahydro-1H-isochromene
CID 57183798
1-methyl-6,7,8,8a-tetrahydro-1H-isochromene
CID 57207295

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene?
The IUPAC name of 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene (CID 57077631) is 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene.
What is the SMILES notation for 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene?
The canonical SMILES for 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene is CC1(C)CCC=C2C=COCC21.
What is the InChIKey of 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene?
The InChIKey is BXEJGXOFGCBXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-11(2)6-3-4-9-5-7-12-8-10(9)11/h4-5,7,10H,3,6,8H2,1-2H3.
What are the key properties of 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene?
8,8-dimethyl-1,6,7,8a-tetrahydroisochromene has a molecular weight of 164.25 g/mol, XLogP of 2.89, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1,6,7,8a-tetrahydroisochromene is sourced from PubChem (CID 57077631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).