Kava Kava

C15H14O5 — CID 5899068

IUPAC2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(C1)/C=C/C2=CC3=C(C=C2)OCO3
InChIInChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+
InChIKeyGTEXBOVBADJOQH-DUXPYHPUSA-N
MW274.27 g/mol
LogP2.40
Rot. Bonds3

About Kava Kava

Kava Kava (PubChem CID 5899068) has the molecular formula C15H14O5 and a molecular weight of 274.27 g/mol. Its IUPAC name is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one.

Molecular Properties

Compound NameKava Kava
PubChem CID5899068
Molecular FormulaC15H14O5
Molecular Weight274.27 g/mol
Exact Mass274.08
IUPAC Name2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one
SMILESCOC1=CC(=O)OC(C1)/C=C/C2=CC3=C(C=C2)OCO3
InChIInChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+
InChIKeyGTEXBOVBADJOQH-DUXPYHPUSA-N
XLogP2.40
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity428

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of Kava Kava?
The IUPAC name of Kava Kava (CID 5899068) is 2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-4-methoxy-2,3-dihydropyran-6-one.
What is the SMILES notation for Kava Kava?
The canonical SMILES for Kava Kava is COC1=CC(=O)OC(C1)/C=C/C2=CC3=C(C=C2)OCO3.
What is the InChIKey of Kava Kava?
The InChIKey is GTEXBOVBADJOQH-DUXPYHPUSA-N. The full InChI is InChI=1S/C15H14O5/c1-17-12-7-11(20-15(16)8-12)4-2-10-3-5-13-14(6-10)19-9-18-13/h2-6,8,11H,7,9H2,1H3/b4-2+.
What are the key properties of Kava Kava?
Kava Kava has a molecular weight of 274.27 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Kava Kava is sourced from PubChem (CID 5899068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).