(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one

C12H18O2 — CID 70400960

IUPAC(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one
SMILESCCC=CC1=C(C)C(=O)C(C)[C@H](C)O1
InChIInChI=1S/C12H18O2/c1-5-6-7-11-9(3)12(13)8(2)10(4)14-11/h6-8,10H,5H2,1-4H3/t8?,10-/m0/s1
InChIKeyGJCFOZLMBMFYPM-HTLJXXAVSA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds2

About (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one

(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one (PubChem CID 70400960) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one
PubChem CID70400960
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one
SMILESCCC=CC1=C(C)C(=O)C(C)[C@H](C)O1
InChIInChI=1S/C12H18O2/c1-5-6-7-11-9(3)12(13)8(2)10(4)14-11/h6-8,10H,5H2,1-4H3/t8?,10-/m0/s1
InChIKeyGJCFOZLMBMFYPM-HTLJXXAVSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one (CID 70400960) is (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one is CCC=CC1=C(C)C(=O)C(C)[C@H](C)O1.
What is the InChIKey of (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one?
The InChIKey is GJCFOZLMBMFYPM-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-6-7-11-9(3)12(13)8(2)10(4)14-11/h6-8,10H,5H2,1-4H3/t8?,10-/m0/s1.
What are the key properties of (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one?
(2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one has a molecular weight of 194.27 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-but-1-enyl-2,3,5-trimethyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 70400960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).