3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene

C11H18O — CID 56995504

IUPAC3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene
SMILESCC1CCC2=C(COC(C)C2)C1
InChIInChI=1S/C11H18O/c1-8-3-4-10-6-9(2)12-7-11(10)5-8/h8-9H,3-7H2,1-2H3
InChIKeyJPVPGAKGDFCOLN-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.91
Rot. Bonds

About 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene

3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene (PubChem CID 56995504) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene.

Molecular Properties

Compound Name3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene
PubChem CID56995504
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene
SMILESCC1CCC2=C(COC(C)C2)C1
InChIInChI=1S/C11H18O/c1-8-3-4-10-6-9(2)12-7-11(10)5-8/h8-9H,3-7H2,1-2H3
InChIKeyJPVPGAKGDFCOLN-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.91
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 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
The IUPAC name of 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene (CID 56995504) is 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene.
What is the SMILES notation for 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
The canonical SMILES for 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene is CC1CCC2=C(COC(C)C2)C1.
What is the InChIKey of 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
The InChIKey is JPVPGAKGDFCOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-8-3-4-10-6-9(2)12-7-11(10)5-8/h8-9H,3-7H2,1-2H3.
What are the key properties of 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene has a molecular weight of 166.26 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene is sourced from PubChem (CID 56995504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).