2-tert-butyl-2,3-dihydropyran-4-one;methane

C10H18O2 — CID 158137598

IUPAC2-tert-butyl-2,3-dihydropyran-4-one;methane
SMILESC.CC(C)(C)C1CC(=O)C=CO1
InChIInChI=1S/C9H14O2.CH4/c1-9(2,3)8-6-7(10)4-5-11-8;/h4-5,8H,6H2,1-3H3;1H4
InChIKeyFTNRGEIRJIQYAX-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.54
Rot. Bonds

About 2-tert-butyl-2,3-dihydropyran-4-one;methane

2-tert-butyl-2,3-dihydropyran-4-one;methane (PubChem CID 158137598) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2-tert-butyl-2,3-dihydropyran-4-one;methane.

Molecular Properties

Compound Name2-tert-butyl-2,3-dihydropyran-4-one;methane
PubChem CID158137598
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2-tert-butyl-2,3-dihydropyran-4-one;methane
SMILESC.CC(C)(C)C1CC(=O)C=CO1
InChIInChI=1S/C9H14O2.CH4/c1-9(2,3)8-6-7(10)4-5-11-8;/h4-5,8H,6H2,1-3H3;1H4
InChIKeyFTNRGEIRJIQYAX-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Propan-2-yl)-2,3-dihydro-4H-pyran-4-one
CID 12789094
2-ethyl-3,4-dihydro-2H-pyran-4-one
CID 13197910
6-Oxaspiro[3.5]non-7-en-9-one
CID 132398699
2-(1,1,1-Trifluoro-2-methylpropan-2-yl)-2,3-dihydropyran-4-one
CID 144494608
2-Tert-butyl-6-methyl-2,3-dihydropyran-4-one
CID 21676675
(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one
CID 102294823
2-Tert-butyl-2,3-dihydropyran-4-one
CID 11378618
4H-Pyran-4-one, 2-ethyl-2,3-dihydro-2-methyl-
CID 12308375
2-Propan-2-ylpyran-3,4-dione
CID 21397330
(2S)-2,3-Dihydro-2-(1-methylethyl)-4H-pyran-4-one
CID 60152999
(2S)-2-tert-butyl-2,3-dihydropyran-4-one
CID 89353007
(2R)-2-ethyl-2,3-dihydropyran-4-one
CID 89987357

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2,3-dihydropyran-4-one;methane?
The IUPAC name of 2-tert-butyl-2,3-dihydropyran-4-one;methane (CID 158137598) is 2-tert-butyl-2,3-dihydropyran-4-one;methane.
What is the SMILES notation for 2-tert-butyl-2,3-dihydropyran-4-one;methane?
The canonical SMILES for 2-tert-butyl-2,3-dihydropyran-4-one;methane is C.CC(C)(C)C1CC(=O)C=CO1.
What is the InChIKey of 2-tert-butyl-2,3-dihydropyran-4-one;methane?
The InChIKey is FTNRGEIRJIQYAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2.CH4/c1-9(2,3)8-6-7(10)4-5-11-8;/h4-5,8H,6H2,1-3H3;1H4.
What are the key properties of 2-tert-butyl-2,3-dihydropyran-4-one;methane?
2-tert-butyl-2,3-dihydropyran-4-one;methane has a molecular weight of 170.25 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2,3-dihydropyran-4-one;methane is sourced from PubChem (CID 158137598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).