4,8-ditert-butyl-3,4-dihydro-1H-isochromene

C17H26O — CID 140913670

IUPAC4,8-ditert-butyl-3,4-dihydro-1H-isochromene
SMILESCC(C)(C)c1cccc2c1COCC2C(C)(C)C
InChIInChI=1S/C17H26O/c1-16(2,3)14-9-7-8-12-13(14)10-18-11-15(12)17(4,5)6/h7-9,15H,10-11H2,1-6H3
InChIKeyBOLABVUKHFUZAJ-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.64
Rot. Bonds

About 4,8-ditert-butyl-3,4-dihydro-1H-isochromene

4,8-ditert-butyl-3,4-dihydro-1H-isochromene (PubChem CID 140913670) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 4,8-ditert-butyl-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name4,8-ditert-butyl-3,4-dihydro-1H-isochromene
PubChem CID140913670
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name4,8-ditert-butyl-3,4-dihydro-1H-isochromene
SMILESCC(C)(C)c1cccc2c1COCC2C(C)(C)C
InChIInChI=1S/C17H26O/c1-16(2,3)14-9-7-8-12-13(14)10-18-11-15(12)17(4,5)6/h7-9,15H,10-11H2,1-6H3
InChIKeyBOLABVUKHFUZAJ-UHFFFAOYSA-N
XLogP4.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,8-ditert-butyl-3,4-dihydro-1H-isochromene?
The IUPAC name of 4,8-ditert-butyl-3,4-dihydro-1H-isochromene (CID 140913670) is 4,8-ditert-butyl-3,4-dihydro-1H-isochromene.
What is the SMILES notation for 4,8-ditert-butyl-3,4-dihydro-1H-isochromene?
The canonical SMILES for 4,8-ditert-butyl-3,4-dihydro-1H-isochromene is CC(C)(C)c1cccc2c1COCC2C(C)(C)C.
What is the InChIKey of 4,8-ditert-butyl-3,4-dihydro-1H-isochromene?
The InChIKey is BOLABVUKHFUZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-16(2,3)14-9-7-8-12-13(14)10-18-11-15(12)17(4,5)6/h7-9,15H,10-11H2,1-6H3.
What are the key properties of 4,8-ditert-butyl-3,4-dihydro-1H-isochromene?
4,8-ditert-butyl-3,4-dihydro-1H-isochromene has a molecular weight of 246.39 g/mol, XLogP of 4.64, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-ditert-butyl-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 140913670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).