(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid

C13H16O5 — CID 100623149

IUPAC(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
SMILESCOc1cc(/C(C)=C/[C@@H](C)CC(=O)O)oc(=O)c1
InChIInChI=1S/C13H16O5/c1-8(5-12(14)15)4-9(2)11-6-10(17-3)7-13(16)18-11/h4,6-8H,5H2,1-3H3,(H,14,15)/b9-4+/t8-/m1/s1
InChIKeyKNUGOOSWDXWFQX-SXPLAPADSA-N
MW252.27 g/mol
LogP2.16
Rot. Bonds5

About (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid

(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid (PubChem CID 100623149) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
PubChem CID100623149
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid
SMILESCOc1cc(/C(C)=C/[C@@H](C)CC(=O)O)oc(=O)c1
InChIInChI=1S/C13H16O5/c1-8(5-12(14)15)4-9(2)11-6-10(17-3)7-13(16)18-11/h4,6-8H,5H2,1-3H3,(H,14,15)/b9-4+/t8-/m1/s1
InChIKeyKNUGOOSWDXWFQX-SXPLAPADSA-N
XLogP2.16
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The IUPAC name of (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid (CID 100623149) is (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid.
What is the SMILES notation for (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The canonical SMILES for (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid is COc1cc(/C(C)=C/[C@@H](C)CC(=O)O)oc(=O)c1.
What is the InChIKey of (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
The InChIKey is KNUGOOSWDXWFQX-SXPLAPADSA-N. The full InChI is InChI=1S/C13H16O5/c1-8(5-12(14)15)4-9(2)11-6-10(17-3)7-13(16)18-11/h4,6-8H,5H2,1-3H3,(H,14,15)/b9-4+/t8-/m1/s1.
What are the key properties of (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid?
(E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid has a molecular weight of 252.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-5-(4-methoxy-6-oxopyran-2-yl)-3-methylhex-4-enoic acid is sourced from PubChem (CID 100623149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).