(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one

C11H18O2 — CID 102294823

IUPAC(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one
SMILESCCC1=CC(=O)C[C@@H](C(C)(C)C)O1
InChIInChI=1S/C11H18O2/c1-5-9-6-8(12)7-10(13-9)11(2,3)4/h6,10H,5,7H2,1-4H3/t10-/m0/s1
InChIKeyOCDCAUMBCMFPSK-JTQLQIEISA-N
MW182.26 g/mol
LogP2.68
Rot. Bonds1

About (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one

(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one (PubChem CID 102294823) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one
PubChem CID102294823
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one
SMILESCCC1=CC(=O)C[C@@H](C(C)(C)C)O1
InChIInChI=1S/C11H18O2/c1-5-9-6-8(12)7-10(13-9)11(2,3)4/h6,10H,5,7H2,1-4H3/t10-/m0/s1
InChIKeyOCDCAUMBCMFPSK-JTQLQIEISA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Cyclohexen-1-one, 3-ethoxy-5,5-dimethyl-
CID 138710
2-Cyclohexen-1-one, 5,5-dimethyl-3-(2-methylpropoxy)-
CID 558764
4H-Pyran-4-one, 2-ethyl-2,3-dihydro-6-methyl-
CID 11434994
Nhuvrklxarusnw-uhfffaoysa-
CID 11528380
Hepialone
CID 10942522
3-Butoxy-5,5-dimethylcyclohex-2-en-1-one
CID 14744248
5,5-Dimethyl-3-propoxycyclohex-2-en-1-one
CID 57184791
2-Tert-butyl-6-methyl-2,3-dihydropyran-4-one
CID 21676675
5,5-Dimethyl-3-propan-2-yloxycyclohex-2-en-1-one
CID 10607511
(2S,3S)-2-tert-butyl-3,6-dimethyl-2,3-dihydropyran-4-one
CID 11499326
2,6-Dimethyl-2-ethyl-2,3-dihydro-4-pyranone
CID 13270904
3-Butan-2-yloxy-5,5-dimethylcyclohex-2-en-1-one
CID 15628769

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one (CID 102294823) is (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one is CCC1=CC(=O)C[C@@H](C(C)(C)C)O1.
What is the InChIKey of (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one?
The InChIKey is OCDCAUMBCMFPSK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O2/c1-5-9-6-8(12)7-10(13-9)11(2,3)4/h6,10H,5,7H2,1-4H3/t10-/m0/s1.
What are the key properties of (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one?
(2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one has a molecular weight of 182.26 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-6-ethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 102294823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).