4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one

C11H16O2 — CID 91399110

IUPAC4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one
SMILESCC1CCC2=C(C1)C(=O)OCC2C
InChIInChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-13-11(12)10(9)5-7/h7-8H,3-6H2,1-2H3
InChIKeyFNXSRQAYWVYHCJ-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.30
Rot. Bonds

About 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one

4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one (PubChem CID 91399110) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one.

Molecular Properties

Compound Name4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one
PubChem CID91399110
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one
SMILESCC1CCC2=C(C1)C(=O)OCC2C
InChIInChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-13-11(12)10(9)5-7/h7-8H,3-6H2,1-2H3
InChIKeyFNXSRQAYWVYHCJ-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173
[(1S,2S,8aS)-4,7-dimethyl-6-oxo-1-propan-2-yl-2,3,5,8a-tetrahydro-1H-naphthalen-2-yl] (E)-2-methylbut-2-enoate
CID 162956301
Ethyl 2-methylcyclohex-1-ene-1-carboxylate
CID 14890156
4,4-dimethyl-5,6,7,8-tetrahydro-1H-isochromen-3-one
CID 281861
4-Methyl-1,5,6,7,8,8a-hexahydro-3H-2-benzopyran-3-one
CID 281862
7-Hexa-hydro-isocoumarin
CID 129729640
Benzopyran-3-carboxylic acid, (4H)-1-5,6,7,8-tetrahydro-2,4,4,7-tetramethyl-, ethyl ester
CID 140399
diethyl (E)-2-cyclohexyl-3-fluorobut-2-enedioate
CID 10016073
Ethyl 2-(6-ethoxy-5,5-difluoro-6-oxohexan-3-yl)cyclohexene-1-carboxylate
CID 168162194

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one?
The IUPAC name of 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one (CID 91399110) is 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one.
What is the SMILES notation for 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one?
The canonical SMILES for 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one is CC1CCC2=C(C1)C(=O)OCC2C.
What is the InChIKey of 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one?
The InChIKey is FNXSRQAYWVYHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-13-11(12)10(9)5-7/h7-8H,3-6H2,1-2H3.
What are the key properties of 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one?
4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one has a molecular weight of 180.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-3,4,5,6,7,8-hexahydroisochromen-1-one is sourced from PubChem (CID 91399110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).