6-methyl-3,5,8,8a-tetrahydro-1H-isochromene

C10H14O — CID 557655

IUPAC6-methyl-3,5,8,8a-tetrahydro-1H-isochromene
SMILESCC1=CCC2COCC=C2C1
InChIInChI=1S/C10H14O/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2,4,10H,3,5-7H2,1H3
InChIKeyUNTCVTUSFSAGCL-UHFFFAOYSA-N
MW150.22 g/mol
LogP2.30
Rot. Bonds

About 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene

6-methyl-3,5,8,8a-tetrahydro-1H-isochromene (PubChem CID 557655) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name6-methyl-3,5,8,8a-tetrahydro-1H-isochromene
PubChem CID557655
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name6-methyl-3,5,8,8a-tetrahydro-1H-isochromene
SMILESCC1=CCC2COCC=C2C1
InChIInChI=1S/C10H14O/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2,4,10H,3,5-7H2,1H3
InChIKeyUNTCVTUSFSAGCL-UHFFFAOYSA-N
XLogP2.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene?
The IUPAC name of 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene (CID 557655) is 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene?
The canonical SMILES for 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene is CC1=CCC2COCC=C2C1.
What is the InChIKey of 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene?
The InChIKey is UNTCVTUSFSAGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-8-2-3-10-7-11-5-4-9(10)6-8/h2,4,10H,3,5-7H2,1H3.
What are the key properties of 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene?
6-methyl-3,5,8,8a-tetrahydro-1H-isochromene has a molecular weight of 150.22 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3,5,8,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 557655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).