(2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one

C13H22O2 — CID 10536451

IUPAC(2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1=CC(=O)[C@H](C)[C@H](CC)O1
InChIInChI=1S/C13H22O2/c1-4-6-7-8-11-9-12(14)10(3)13(5-2)15-11/h9-10,13H,4-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyOALAXYIVUDCJNF-GWCFXTLKSA-N
MW210.32 g/mol
LogP3.46
Rot. Bonds5

About (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one

(2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one (PubChem CID 10536451) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one
PubChem CID10536451
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name(2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one
SMILESCCCCCC1=CC(=O)[C@H](C)[C@H](CC)O1
InChIInChI=1S/C13H22O2/c1-4-6-7-8-11-9-12(14)10(3)13(5-2)15-11/h9-10,13H,4-8H2,1-3H3/t10-,13-/m0/s1
InChIKeyOALAXYIVUDCJNF-GWCFXTLKSA-N
XLogP3.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one?
The IUPAC name of (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one (CID 10536451) is (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one.
What is the SMILES notation for (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one?
The canonical SMILES for (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one is CCCCCC1=CC(=O)[C@H](C)[C@H](CC)O1.
What is the InChIKey of (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one?
The InChIKey is OALAXYIVUDCJNF-GWCFXTLKSA-N. The full InChI is InChI=1S/C13H22O2/c1-4-6-7-8-11-9-12(14)10(3)13(5-2)15-11/h9-10,13H,4-8H2,1-3H3/t10-,13-/m0/s1.
What are the key properties of (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one?
(2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one has a molecular weight of 210.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-3-methyl-6-pentyl-2,3-dihydropyran-4-one is sourced from PubChem (CID 10536451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).