3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

C13H24O — CID 89367861

IUPAC3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC(C)(C)C1COC2CCCCC2C1
InChIInChI=1S/C13H24O/c1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11/h10-12H,4-9H2,1-3H3
InChIKeyPSDTYXWGPARJSQ-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.63
Rot. Bonds

About 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene

3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (PubChem CID 89367861) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.

Molecular Properties

Compound Name3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
PubChem CID89367861
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene
SMILESCC(C)(C)C1COC2CCCCC2C1
InChIInChI=1S/C13H24O/c1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11/h10-12H,4-9H2,1-3H3
InChIKeyPSDTYXWGPARJSQ-UHFFFAOYSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The IUPAC name of 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene (CID 89367861) is 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene.
What is the SMILES notation for 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The canonical SMILES for 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is CC(C)(C)C1COC2CCCCC2C1.
What is the InChIKey of 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
The InChIKey is PSDTYXWGPARJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11/h10-12H,4-9H2,1-3H3.
What are the key properties of 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene?
3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene has a molecular weight of 196.33 g/mol, XLogP of 3.63, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-3,4,4a,5,6,7,8,8a-octahydro-2H-chromene is sourced from PubChem (CID 89367861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).