3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium

C13H19O+ — CID 134911583

IUPAC3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium
SMILESCc1cc2c(c(C(C)C)[o+]1)CCCC2
InChIInChI=1S/C13H19O/c1-9(2)13-12-7-5-4-6-11(12)8-10(3)14-13/h8-9H,4-7H2,1-3H3/q+1
InChIKeyBPMVMXKRGVCQFX-UHFFFAOYSA-N
MW191.29 g/mol
LogP3.87
Rot. Bonds1

About 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium

3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium (PubChem CID 134911583) has the molecular formula C13H19O+ and a molecular weight of 191.29 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium
PubChem CID134911583
Molecular FormulaC13H19O+
Molecular Weight191.29 g/mol
Exact Mass191.14
IUPAC Name3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium
SMILESCc1cc2c(c(C(C)C)[o+]1)CCCC2
InChIInChI=1S/C13H19O/c1-9(2)13-12-7-5-4-6-11(12)8-10(3)14-13/h8-9H,4-7H2,1-3H3/q+1
InChIKeyBPMVMXKRGVCQFX-UHFFFAOYSA-N
XLogP3.87
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.29
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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CID 84708520
6-methoxy-5-[2-methoxy-3-[2,4,6-tri(propan-2-yl)phenyl]-5,6,7,8-tetrahydronaphthalen-1-yl]-7-[2,4,6-tri(propan-2-yl)phenyl]-1,2,3,4-tetrahydronaphthalene
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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium?
The IUPAC name of 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium (CID 134911583) is 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium.
What is the SMILES notation for 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium?
The canonical SMILES for 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium is Cc1cc2c(c(C(C)C)[o+]1)CCCC2.
What is the InChIKey of 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium?
The InChIKey is BPMVMXKRGVCQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19O/c1-9(2)13-12-7-5-4-6-11(12)8-10(3)14-13/h8-9H,4-7H2,1-3H3/q+1.
What are the key properties of 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium?
3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium has a molecular weight of 191.29 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-5,6,7,8-tetrahydroisochromen-2-ium is sourced from PubChem (CID 134911583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).