3,4,5,8-tetrahydro-1H-isochromene

C9H12O — CID 54433426

IUPAC3,4,5,8-tetrahydro-1H-isochromene
SMILESC1=CCC2=C(C1)CCOC2
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2H,3-7H2
InChIKeyWJCIJZZELOLOCP-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.05
Rot. Bonds

About 3,4,5,8-tetrahydro-1H-isochromene

3,4,5,8-tetrahydro-1H-isochromene (PubChem CID 54433426) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 3,4,5,8-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name3,4,5,8-tetrahydro-1H-isochromene
PubChem CID54433426
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name3,4,5,8-tetrahydro-1H-isochromene
SMILESC1=CCC2=C(C1)CCOC2
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2H,3-7H2
InChIKeyWJCIJZZELOLOCP-UHFFFAOYSA-N
XLogP2.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,8-tetrahydro-1H-isochromene?
The IUPAC name of 3,4,5,8-tetrahydro-1H-isochromene (CID 54433426) is 3,4,5,8-tetrahydro-1H-isochromene.
What is the SMILES notation for 3,4,5,8-tetrahydro-1H-isochromene?
The canonical SMILES for 3,4,5,8-tetrahydro-1H-isochromene is C1=CCC2=C(C1)CCOC2.
What is the InChIKey of 3,4,5,8-tetrahydro-1H-isochromene?
The InChIKey is WJCIJZZELOLOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h1-2H,3-7H2.
What are the key properties of 3,4,5,8-tetrahydro-1H-isochromene?
3,4,5,8-tetrahydro-1H-isochromene has a molecular weight of 136.19 g/mol, XLogP of 2.05, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,8-tetrahydro-1H-isochromene is sourced from PubChem (CID 54433426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).