5-butyl-5,6,7,8-tetrahydro-1H-isochromene

C13H20O — CID 57322545

IUPAC5-butyl-5,6,7,8-tetrahydro-1H-isochromene
SMILESCCCCC1CCCC2=C1C=COC2
InChIInChI=1S/C13H20O/c1-2-3-5-11-6-4-7-12-10-14-9-8-13(11)12/h8-9,11H,2-7,10H2,1H3
InChIKeyXOURFYIGHRTJON-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.82
Rot. Bonds3

About 5-butyl-5,6,7,8-tetrahydro-1H-isochromene

5-butyl-5,6,7,8-tetrahydro-1H-isochromene (PubChem CID 57322545) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 5-butyl-5,6,7,8-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name5-butyl-5,6,7,8-tetrahydro-1H-isochromene
PubChem CID57322545
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name5-butyl-5,6,7,8-tetrahydro-1H-isochromene
SMILESCCCCC1CCCC2=C1C=COC2
InChIInChI=1S/C13H20O/c1-2-3-5-11-6-4-7-12-10-14-9-8-13(11)12/h8-9,11H,2-7,10H2,1H3
InChIKeyXOURFYIGHRTJON-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-5,6,7,8-tetrahydro-1H-isochromene?
The IUPAC name of 5-butyl-5,6,7,8-tetrahydro-1H-isochromene (CID 57322545) is 5-butyl-5,6,7,8-tetrahydro-1H-isochromene.
What is the SMILES notation for 5-butyl-5,6,7,8-tetrahydro-1H-isochromene?
The canonical SMILES for 5-butyl-5,6,7,8-tetrahydro-1H-isochromene is CCCCC1CCCC2=C1C=COC2.
What is the InChIKey of 5-butyl-5,6,7,8-tetrahydro-1H-isochromene?
The InChIKey is XOURFYIGHRTJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-2-3-5-11-6-4-7-12-10-14-9-8-13(11)12/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 5-butyl-5,6,7,8-tetrahydro-1H-isochromene?
5-butyl-5,6,7,8-tetrahydro-1H-isochromene has a molecular weight of 192.30 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5,6,7,8-tetrahydro-1H-isochromene is sourced from PubChem (CID 57322545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).