1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene

C13H22O — CID 91750427

IUPAC1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene
SMILESCC1CC2=C(CC(C)(C)CC2)C(C)O1
InChIInChI=1S/C13H22O/c1-9-7-11-5-6-13(3,4)8-12(11)10(2)14-9/h9-10H,5-8H2,1-4H3
InChIKeyTVUQNVIYEWKRIP-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.69
Rot. Bonds

About 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene

1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene (PubChem CID 91750427) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene.

Molecular Properties

Compound Name1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene
PubChem CID91750427
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene
SMILESCC1CC2=C(CC(C)(C)CC2)C(C)O1
InChIInChI=1S/C13H22O/c1-9-7-11-5-6-13(3,4)8-12(11)10(2)14-9/h9-10H,5-8H2,1-4H3
InChIKeyTVUQNVIYEWKRIP-UHFFFAOYSA-N
XLogP3.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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4,5-dimethyl-2-(2,4,4-trimethylpentyl)-3,6-dihydro-2H-pyran
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2,2,5,6-Tetramethyl-3,4,6,7,8,8a-hexahydrochromene
CID 20383996
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6,6-dimethyl-2,3a,4,5,5a,7,8,9-octahydro-1H-benzo[e][1]benzofuran
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3,7-dimethyl-3,4,5,6,7,8-hexahydro-1H-isochromene
CID 56995504
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3-methyl-3,4,5,6,7,8-hexahydro-1H-isochromene
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(1R,4S)-2,3-ditert-butyl-7-oxabicyclo[2.2.1]hept-2-ene
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Frequently Asked Questions

What is the IUPAC name of 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene?
The IUPAC name of 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene (CID 91750427) is 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene.
What is the SMILES notation for 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene?
The canonical SMILES for 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene is CC1CC2=C(CC(C)(C)CC2)C(C)O1.
What is the InChIKey of 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene?
The InChIKey is TVUQNVIYEWKRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-9-7-11-5-6-13(3,4)8-12(11)10(2)14-9/h9-10H,5-8H2,1-4H3.
What are the key properties of 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene?
1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene has a molecular weight of 194.32 g/mol, XLogP of 3.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,7-tetramethyl-1,3,4,5,6,8-hexahydroisochromene is sourced from PubChem (CID 91750427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).