4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

C11H16O — CID 142279274

IUPAC4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=CC=CC2COCC(C)C12
InChIInChI=1S/C11H16O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-5,9-11H,6-7H2,1-2H3
InChIKeyYATJWONXVFUUGB-UHFFFAOYSA-N
MW164.25 g/mol
LogP2.40
Rot. Bonds

About 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 142279274) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID142279274
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=CC=CC2COCC(C)C12
InChIInChI=1S/C11H16O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-5,9-11H,6-7H2,1-2H3
InChIKeyYATJWONXVFUUGB-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 142279274) is 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is CC1=CC=CC2COCC(C)C12.
What is the InChIKey of 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is YATJWONXVFUUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O/c1-8-4-3-5-10-7-12-6-9(2)11(8)10/h3-5,9-11H,6-7H2,1-2H3.
What are the key properties of 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 164.25 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 142279274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).