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

C16H28O2 — CID 23552436

IUPAC5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one
SMILESCCCC1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28O2/c1-8-9-11-10-18-14(16(5,6)7)12(13(11)17)15(2,3)4/h11H,8-10H2,1-7H3
InChIKeyDKEPKYUHFWXFRT-UHFFFAOYSA-N
MW252.40 g/mol
LogP4.35
Rot. Bonds2

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

5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one (PubChem CID 23552436) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one
PubChem CID23552436
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one
SMILESCCCC1COC(C(C)(C)C)=C(C(C)(C)C)C1=O
InChIInChI=1S/C16H28O2/c1-8-9-11-10-18-14(16(5,6)7)12(13(11)17)15(2,3)4/h11H,8-10H2,1-7H3
InChIKeyDKEPKYUHFWXFRT-UHFFFAOYSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Tasmanone
CID 12443231
(2S)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 163024259
(2R)-5-methoxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 163024260
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
4,7,7-Trimethyl-2,3,4,6,7,8-hexahydro-5h-chromen-5-one
CID 129712624
(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
(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 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one?
The IUPAC name of 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one (CID 23552436) is 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one.
What is the SMILES notation for 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one?
The canonical SMILES for 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one is CCCC1COC(C(C)(C)C)=C(C(C)(C)C)C1=O.
What is the InChIKey of 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one?
The InChIKey is DKEPKYUHFWXFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2/c1-8-9-11-10-18-14(16(5,6)7)12(13(11)17)15(2,3)4/h11H,8-10H2,1-7H3.
What are the key properties of 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one?
5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one has a molecular weight of 252.40 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-ditert-butyl-3-propyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 23552436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).