3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one

C11H14O2 — CID 122378222

IUPAC3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCc1cc2c(c(=O)o1)CC(C)CC2
InChIInChI=1S/C11H14O2/c1-7-3-4-9-6-8(2)13-11(12)10(9)5-7/h6-7H,3-5H2,1-2H3
InChIKeyZUMXIMAXBPXXSF-UHFFFAOYSA-N
MW178.23 g/mol
LogP2.07
Rot. Bonds

About 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one

3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one (PubChem CID 122378222) has the molecular formula C11H14O2 and a molecular weight of 178.23 g/mol. Its IUPAC name is 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one.

Molecular Properties

Compound Name3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one
PubChem CID122378222
Molecular FormulaC11H14O2
Molecular Weight178.23 g/mol
Exact Mass178.10
IUPAC Name3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one
SMILESCc1cc2c(c(=O)o1)CC(C)CC2
InChIInChI=1S/C11H14O2/c1-7-3-4-9-6-8(2)13-11(12)10(9)5-7/h6-7H,3-5H2,1-2H3
InChIKeyZUMXIMAXBPXXSF-UHFFFAOYSA-N
XLogP2.07
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-iodo-7-methyl-3,4-dihydro-2H-pyrano[3,2-c]pyran-5-one
CID 101399804
6-[2-(3,4-difluoro-6-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-7,8-difluoro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 130347361
3-ethyl-7-methyl-5,6,7,8-tetrahydro-1H-quinolin-2-one
CID 82111896
3,7-dimethylpyrano[4,3-c]pyran-1,5-dione
CID 58212109
2,7-dimethyl-1,2,3,4-tetrahydronaphthalene;ethane
CID 145046662
2,5,6,7,8-pentamethyl-1,2,3,4-tetrahydronaphthalene
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3,5-dimethylcyclohept-2-en-1-one
CID 170694473
6,7-dichloro-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 150751811
(2R)-8-bromo-2-methyl-1,2,3,4-tetrahydronaphthalene
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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one?
The IUPAC name of 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one (CID 122378222) is 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one.
What is the SMILES notation for 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one?
The canonical SMILES for 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one is Cc1cc2c(c(=O)o1)CC(C)CC2.
What is the InChIKey of 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one?
The InChIKey is ZUMXIMAXBPXXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2/c1-7-3-4-9-6-8(2)13-11(12)10(9)5-7/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one?
3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one has a molecular weight of 178.23 g/mol, XLogP of 2.07, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5,6,7,8-tetrahydroisochromen-1-one is sourced from PubChem (CID 122378222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).