3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene

C10H16O — CID 59288343

IUPAC3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene
SMILESCC1CC2=C(CCCC2)CO1
InChIInChI=1S/C10H16O/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8H,2-7H2,1H3
InChIKeyNVSZRFOIXACYBN-UHFFFAOYSA-N
MW152.24 g/mol
LogP2.67
Rot. Bonds

About 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene

3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene (PubChem CID 59288343) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene.

Molecular Properties

Compound Name3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene
PubChem CID59288343
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene
SMILESCC1CC2=C(CCCC2)CO1
InChIInChI=1S/C10H16O/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8H,2-7H2,1H3
InChIKeyNVSZRFOIXACYBN-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 52.67
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-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
The IUPAC name of 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene (CID 59288343) is 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene.
What is the SMILES notation for 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
The canonical SMILES for 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene is CC1CC2=C(CCCC2)CO1.
What is the InChIKey of 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
The InChIKey is NVSZRFOIXACYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O/c1-8-6-9-4-2-3-5-10(9)7-11-8/h8H,2-7H2,1H3.
What are the key properties of 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene?
3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene has a molecular weight of 152.24 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene is sourced from PubChem (CID 59288343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).