3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one

C17H30O2 — CID 23402619

IUPAC3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one
SMILESCCCCC1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H30O2/c1-8-9-10-12-11-19-15(17(5,6)7)13(14(12)18)16(2,3)4/h12H,8-11H2,1-7H3
InChIKeyLZQWRLCPHXJRMA-UHFFFAOYSA-N
MW266.42 g/mol
LogP4.74
Rot. Bonds3

About 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one

3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one (PubChem CID 23402619) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one
PubChem CID23402619
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one
SMILESCCCCC1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C17H30O2/c1-8-9-10-12-11-19-15(17(5,6)7)13(14(12)18)16(2,3)4/h12H,8-11H2,1-7H3
InChIKeyLZQWRLCPHXJRMA-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Sollasin E
CID 9970696
4H-Pyran-4-one, 2-ethyl-2,3-dihydro-3,5-dimethyl-6-(1-methyl-2-oxobutyl)-, (2S,3R)-
CID 159006
2-Cyclohexen-1-one, 2,6,6-trimethyl-3-(2-methylpropoxy)-
CID 10921765
Lateriticone
CID 67081889
2,3-Dihydro-3,5-dimethyl-2,6-diethyl-4h-pyran-4-one
CID 13391759
2-Ethyl-3,5-dimethyl-6-(3-oxopentan-2-yl)-2,3-dihydropyran-4-one
CID 13116581
7-(1,1-Dimethylethyl)-3-ethoxy-spiro[3.5]non-2-EN-1-one
CID 73014221
Methyl-5-methoxyisopropylcyclohexa-2-enone
CID 129708072
(3'R,5'Z,8Z,11S)-6',8-dimethyl-3',11-bis(prop-1-en-2-yl)spiro[2,4,5,6,7,10,11,12-octahydrocyclodeca[b]pyran-3,10'-cyclodec-5-ene]-1'-one
CID 146018137
2,4-Dibutyl-3-ethoxycyclobut-2-en-1-one
CID 297702
6-tert-butyl-2,2-dimethyl-5,6,7,8-tetrahydro-3H-chromen-4-one
CID 13328666
(2R,6R)-6-tert-butyl-2-methyl-2,3,5,6,7,8-hexahydrochromen-4-one
CID 13481990

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one?
The IUPAC name of 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one (CID 23402619) is 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one?
The canonical SMILES for 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one is CCCCC1COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one?
The InChIKey is LZQWRLCPHXJRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-8-9-10-12-11-19-15(17(5,6)7)13(14(12)18)16(2,3)4/h12H,8-11H2,1-7H3.
What are the key properties of 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one?
3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one has a molecular weight of 266.42 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5,6-ditert-butyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 23402619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).