(E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one

C12H18O2 — CID 10943375

IUPAC(E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1CC=C(C)[C@@H](CC)O1
InChIInChI=1S/C12H18O2/c1-4-6-10(13)12-8-7-9(3)11(5-2)14-12/h4,6-7,11-12H,5,8H2,1-3H3/b6-4+/t11-,12-/m1/s1
InChIKeyVBXJOUDCOMYQAI-WBIIUDBISA-N
MW194.27 g/mol
LogP2.65
Rot. Bonds3

About (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one

(E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one (PubChem CID 10943375) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one
PubChem CID10943375
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one
SMILESC/C=C/C(=O)[C@H]1CC=C(C)[C@@H](CC)O1
InChIInChI=1S/C12H18O2/c1-4-6-10(13)12-8-7-9(3)11(5-2)14-12/h4,6-7,11-12H,5,8H2,1-3H3/b6-4+/t11-,12-/m1/s1
InChIKeyVBXJOUDCOMYQAI-WBIIUDBISA-N
XLogP2.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one with MolForge

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Related Compounds

2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
CID 44351570
2,6-dimethyl-2H-pyran-5-one
CID 22916282
3h-Vanilline
CID 57518762
(2S,6R)-6-methyl-2-prop-2-enyl-2H-pyran-5-one
CID 72707769
(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
CID 15038125
9-Oxa-bicyclo[3.3.1]nona-3,6-dien-2-one
CID 572024
(2R,6S)-2,6-dimethyl-2H-pyran-5-one
CID 10749188
(2R,6R)-2,6-dimethyl-2H-pyran-5-one
CID 10772980
1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]ethanone
CID 11182856
4-ethyl-3-propyl-2H-pyran-5-one
CID 11745027
[(1,3,5-Trimethyl-4-oxocyclohexa-2,5-dien-1-yl)oxy]acetaldehyde
CID 57355109
6-Acetyl-2,3,6-trimethyl-5,6-dihydropyran
CID 129792870

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one (CID 10943375) is (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one is C/C=C/C(=O)[C@H]1CC=C(C)[C@@H](CC)O1.
What is the InChIKey of (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one?
The InChIKey is VBXJOUDCOMYQAI-WBIIUDBISA-N. The full InChI is InChI=1S/C12H18O2/c1-4-6-10(13)12-8-7-9(3)11(5-2)14-12/h4,6-7,11-12H,5,8H2,1-3H3/b6-4+/t11-,12-/m1/s1.
What are the key properties of (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one?
(E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(2R,6R)-6-ethyl-5-methyl-3,6-dihydro-2H-pyran-2-yl]but-2-en-1-one is sourced from PubChem (CID 10943375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).