1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one

C11H16O2 — CID 175545413

IUPAC1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one
SMILESCC1(C)OCCC2=C1C(=O)CCC2
InChIInChI=1S/C11H16O2/c1-11(2)10-8(6-7-13-11)4-3-5-9(10)12/h3-7H2,1-2H3
InChIKeyVLDQXBFMHABMIS-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.23
Rot. Bonds

About 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one

1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one (PubChem CID 175545413) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one.

Molecular Properties

Compound Name1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one
PubChem CID175545413
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one
SMILESCC1(C)OCCC2=C1C(=O)CCC2
InChIInChI=1S/C11H16O2/c1-11(2)10-8(6-7-13-11)4-3-5-9(10)12/h3-7H2,1-2H3
InChIKeyVLDQXBFMHABMIS-UHFFFAOYSA-N
XLogP2.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one?
The IUPAC name of 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one (CID 175545413) is 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one.
What is the SMILES notation for 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one?
The canonical SMILES for 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one is CC1(C)OCCC2=C1C(=O)CCC2.
What is the InChIKey of 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one?
The InChIKey is VLDQXBFMHABMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-11(2)10-8(6-7-13-11)4-3-5-9(10)12/h3-7H2,1-2H3.
What are the key properties of 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one?
1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one has a molecular weight of 180.25 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-4,5,6,7-tetrahydro-3H-isochromen-8-one is sourced from PubChem (CID 175545413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).