4,4a,5,6-tetrahydro-3H-isochromene

C9H12O — CID 91101484

IUPAC4,4a,5,6-tetrahydro-3H-isochromene
SMILESC1=CC2=COCCC2CC1
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h2,4,7-8H,1,3,5-6H2
InChIKeyFAQMAXQVUACWKM-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.26
Rot. Bonds

About 4,4a,5,6-tetrahydro-3H-isochromene

4,4a,5,6-tetrahydro-3H-isochromene (PubChem CID 91101484) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 4,4a,5,6-tetrahydro-3H-isochromene.

Molecular Properties

Compound Name4,4a,5,6-tetrahydro-3H-isochromene
PubChem CID91101484
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name4,4a,5,6-tetrahydro-3H-isochromene
SMILESC1=CC2=COCCC2CC1
InChIInChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h2,4,7-8H,1,3,5-6H2
InChIKeyFAQMAXQVUACWKM-UHFFFAOYSA-N
XLogP2.26
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 ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4a,5,6-tetrahydro-3H-isochromene?
The IUPAC name of 4,4a,5,6-tetrahydro-3H-isochromene (CID 91101484) is 4,4a,5,6-tetrahydro-3H-isochromene.
What is the SMILES notation for 4,4a,5,6-tetrahydro-3H-isochromene?
The canonical SMILES for 4,4a,5,6-tetrahydro-3H-isochromene is C1=CC2=COCCC2CC1.
What is the InChIKey of 4,4a,5,6-tetrahydro-3H-isochromene?
The InChIKey is FAQMAXQVUACWKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-2-4-9-7-10-6-5-8(9)3-1/h2,4,7-8H,1,3,5-6H2.
What are the key properties of 4,4a,5,6-tetrahydro-3H-isochromene?
4,4a,5,6-tetrahydro-3H-isochromene has a molecular weight of 136.19 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6-tetrahydro-3H-isochromene is sourced from PubChem (CID 91101484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).