3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

C11H20O — CID 587014

IUPAC3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCCC1CC2CCCCC2CO1
InChIInChI=1S/C11H20O/c1-2-11-7-9-5-3-4-6-10(9)8-12-11/h9-11H,2-8H2,1H3
InChIKeyMSKLLEMVKOHMMJ-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.99
Rot. Bonds1

About 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene

3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (PubChem CID 587014) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.

Molecular Properties

Compound Name3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
PubChem CID587014
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
SMILESCCC1CC2CCCCC2CO1
InChIInChI=1S/C11H20O/c1-2-11-7-9-5-3-4-6-10(9)8-12-11/h9-11H,2-8H2,1H3
InChIKeyMSKLLEMVKOHMMJ-UHFFFAOYSA-N
XLogP2.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2H-Pyran, tetrahydro-4-methyl-2-(2-methylpropyl)-
CID 114530
Oxadecalin
CID 566114
trans-3-Oxabicyclo[4.4.0]decane
CID 548877
2,5,5,8a-Tetramethyloctahydro-2H-chromene
CID 602183
Dodecahydro-1H-xanthene
CID 12456125
trans-2-Oxadecalin
CID 15062654
2,3,4,4a,6,6a,7,8,9,10,10a,10b-dodecahydro-1H-benzo[c]chromene
CID 487558
(2S,4S)-4-Methyl-2-(2-methylpropyl)oxane
CID 12684605
(1R,4aS,8aS)-1-cyclohexyl-6-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154713783
(1R,4aS,8aS)-6-fluoro-1-heptyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene
CID 154716801
trans-2-Oxabicyclo[4.4.0]decane
CID 14065840
a-Cyclohexyltetrahydropyran
CID 15620793

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The IUPAC name of 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene (CID 587014) is 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene.
What is the SMILES notation for 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The canonical SMILES for 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is CCC1CC2CCCCC2CO1.
What is the InChIKey of 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
The InChIKey is MSKLLEMVKOHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-2-11-7-9-5-3-4-6-10(9)8-12-11/h9-11H,2-8H2,1H3.
What are the key properties of 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene?
3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene has a molecular weight of 168.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isochromene is sourced from PubChem (CID 587014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).