ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one

C18H22O4 — CID 142809355

IUPACethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one
SMILESC=CC(/C=C/C(=O)c1c(O)cc(C)oc1=O)=C\C=C/C.CC
InChIInChI=1S/C16H16O4.C2H6/c1-4-6-7-12(5-2)8-9-13(17)15-14(18)10-11(3)20-16(15)19;1-2/h4-10,18H,2H2,1,3H3;1-2H3/b6-4-,9-8+,12-7+;
InChIKeyANYCKBBHWBLJSX-FSYMZRRJSA-N
MW302.37 g/mol
LogP4.11
Rot. Bonds5

About ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one

ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one (PubChem CID 142809355) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Nameethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one
PubChem CID142809355
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Nameethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one
SMILESC=CC(/C=C/C(=O)c1c(O)cc(C)oc1=O)=C\C=C/C.CC
InChIInChI=1S/C16H16O4.C2H6/c1-4-6-7-12(5-2)8-9-13(17)15-14(18)10-11(3)20-16(15)19;1-2/h4-10,18H,2H2,1,3H3;1-2H3/b6-4-,9-8+,12-7+;
InChIKeyANYCKBBHWBLJSX-FSYMZRRJSA-N
XLogP4.11
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one (CID 142809355) is ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one is C=CC(/C=C/C(=O)c1c(O)cc(C)oc1=O)=C\C=C/C.CC.
What is the InChIKey of ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one?
The InChIKey is ANYCKBBHWBLJSX-FSYMZRRJSA-N. The full InChI is InChI=1S/C16H16O4.C2H6/c1-4-6-7-12(5-2)8-9-13(17)15-14(18)10-11(3)20-16(15)19;1-2/h4-10,18H,2H2,1,3H3;1-2H3/b6-4-,9-8+,12-7+;.
What are the key properties of ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one?
ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one has a molecular weight of 302.37 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(2E,4E,6Z)-4-ethenylocta-2,4,6-trienoyl]-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 142809355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).