[(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate

C15H20O4 — CID 170988389

IUPAC[(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate
SMILESCC(=O)OC[C@@H](C)CC/C=C(\C)c1ccoc(=O)c1
InChIInChI=1S/C15H20O4/c1-11(10-19-13(3)16)5-4-6-12(2)14-7-8-18-15(17)9-14/h6-9,11H,4-5,10H2,1-3H3/b12-6+/t11-/m0/s1
InChIKeyYCYBSMWUORWONJ-DREKTBMASA-N
MW264.32 g/mol
LogP3.02
Rot. Bonds6

About [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate

[(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate (PubChem CID 170988389) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate.

Molecular Properties

Compound Name[(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate
PubChem CID170988389
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate
SMILESCC(=O)OC[C@@H](C)CC/C=C(\C)c1ccoc(=O)c1
InChIInChI=1S/C15H20O4/c1-11(10-19-13(3)16)5-4-6-12(2)14-7-8-18-15(17)9-14/h6-9,11H,4-5,10H2,1-3H3/b12-6+/t11-/m0/s1
InChIKeyYCYBSMWUORWONJ-DREKTBMASA-N
XLogP3.02
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate?
The IUPAC name of [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate (CID 170988389) is [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate.
What is the SMILES notation for [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate?
The canonical SMILES for [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate is CC(=O)OC[C@@H](C)CC/C=C(\C)c1ccoc(=O)c1.
What is the InChIKey of [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate?
The InChIKey is YCYBSMWUORWONJ-DREKTBMASA-N. The full InChI is InChI=1S/C15H20O4/c1-11(10-19-13(3)16)5-4-6-12(2)14-7-8-18-15(17)9-14/h6-9,11H,4-5,10H2,1-3H3/b12-6+/t11-/m0/s1.
What are the key properties of [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate?
[(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate has a molecular weight of 264.32 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S)-2-methyl-6-(2-oxopyran-4-yl)hept-5-enyl] acetate is sourced from PubChem (CID 170988389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).