6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one

C15H24O2 — CID 13328666

IUPAC6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one
SMILESCC1(C)CC(=O)C2=C(CCC(C(C)(C)C)C2)O1
InChIInChI=1S/C15H24O2/c1-14(2,3)10-6-7-13-11(8-10)12(16)9-15(4,5)17-13/h10H,6-9H2,1-5H3
InChIKeyISWBVTLXMOZQTE-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.85
Rot. Bonds

About 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one

6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one (PubChem CID 13328666) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one.

Molecular Properties

Compound Name6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one
PubChem CID13328666
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one
SMILESCC1(C)CC(=O)C2=C(CCC(C(C)(C)C)C2)O1
InChIInChI=1S/C15H24O2/c1-14(2,3)10-6-7-13-11(8-10)12(16)9-15(4,5)17-13/h10H,6-9H2,1-5H3
InChIKeyISWBVTLXMOZQTE-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,4R,7S,11S,12R)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
CID 137646748
3-ethyl-7,7-dimethyl-2-propyl-7,8-dihydro-4H-chromene-4,5(6H)-dione
CID 759610
Sollasin E
CID 9970696
Myrtucommulone K
CID 132513185
(1R,4R,7S,11S,12S)-1,5,5,15,15,17,17-heptamethyl-8-methylidene-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,7.013,18]nonadec-13(18)-ene-14,16-dione
CID 137634617
Dihydrospiciferone A
CID 139590908
6H-Chromene-4,5-dione, 2-butyl-3-ethyl-7,7-dimethyl-7,8-dihydro-
CID 1723363
9-isopropyl-3,3,6,6-tetramethyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione
CID 4430611
2,2,7,7-Tetramethyl-3,4,6,8-tetrahydrochromen-5-one
CID 13680808
1-[(4R,5R,6S)-4,5,6-trimethyl-2,3,4,5,7,8-hexahydrochromen-6-yl]ethanone
CID 24827355
4,7,7-Trimethyl-2,3,4,6,7,8-hexahydro-5h-chromen-5-one
CID 129712624
2-(4,8-Dimethylnonyl)-7,8-dihydro-2-methyl-5(6h)-chromanone
CID 129802143

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one?
The IUPAC name of 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one (CID 13328666) is 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one.
What is the SMILES notation for 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one?
The canonical SMILES for 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one is CC1(C)CC(=O)C2=C(CCC(C(C)(C)C)C2)O1.
What is the InChIKey of 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one?
The InChIKey is ISWBVTLXMOZQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-14(2,3)10-6-7-13-11(8-10)12(16)9-15(4,5)17-13/h10H,6-9H2,1-5H3.
What are the key properties of 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one?
6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one has a molecular weight of 236.35 g/mol, XLogP of 3.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one is sourced from PubChem (CID 13328666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).