1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one

C12H20O2 — CID 25079283

IUPAC1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
SMILESCC(C)C1OC(=O)CC2CCCCC21
InChIInChI=1S/C12H20O2/c1-8(2)12-10-6-4-3-5-9(10)7-11(13)14-12/h8-10,12H,3-7H2,1-2H3
InChIKeyVODJLKMFVDDWEY-UHFFFAOYSA-N
MW196.29 g/mol
LogP2.76
Rot. Bonds1

About 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one

1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one (PubChem CID 25079283) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one.

Molecular Properties

Compound Name1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
PubChem CID25079283
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one
SMILESCC(C)C1OC(=O)CC2CCCCC21
InChIInChI=1S/C12H20O2/c1-8(2)12-10-6-4-3-5-9(10)7-11(13)14-12/h8-10,12H,3-7H2,1-2H3
InChIKeyVODJLKMFVDDWEY-UHFFFAOYSA-N
XLogP2.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The IUPAC name of 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one (CID 25079283) is 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one.
What is the SMILES notation for 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The canonical SMILES for 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one is CC(C)C1OC(=O)CC2CCCCC21.
What is the InChIKey of 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
The InChIKey is VODJLKMFVDDWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)12-10-6-4-3-5-9(10)7-11(13)14-12/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one?
1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one has a molecular weight of 196.29 g/mol, XLogP of 2.76, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-1,4,4a,5,6,7,8,8a-octahydroisochromen-3-one is sourced from PubChem (CID 25079283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).