(3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione

C16H18O4 — CID 138599590

IUPAC(3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione
SMILESC=C/C(=C\C=C\C(=O)/C=C/C(=C\C(=C)O)OC)C(C)=O
InChIInChI=1S/C16H18O4/c1-5-14(13(3)18)7-6-8-15(19)9-10-16(20-4)11-12(2)17/h5-11,17H,1-2H2,3-4H3/b8-6+,10-9+,14-7+,16-11+
InChIKeyCMTARHGXCAZTJR-FIUNTRHJSA-N
MW274.32 g/mol
LogP2.97
Rot. Bonds8

About (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione

(3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione (PubChem CID 138599590) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione.

Molecular Properties

Compound Name(3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione
PubChem CID138599590
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione
SMILESC=C/C(=C\C=C\C(=O)/C=C/C(=C\C(=C)O)OC)C(C)=O
InChIInChI=1S/C16H18O4/c1-5-14(13(3)18)7-6-8-15(19)9-10-16(20-4)11-12(2)17/h5-11,17H,1-2H2,3-4H3/b8-6+,10-9+,14-7+,16-11+
InChIKeyCMTARHGXCAZTJR-FIUNTRHJSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione?
The IUPAC name of (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione (CID 138599590) is (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione.
What is the SMILES notation for (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione?
The canonical SMILES for (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione is C=C/C(=C\C=C\C(=O)/C=C/C(=C\C(=C)O)OC)C(C)=O.
What is the InChIKey of (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione?
The InChIKey is CMTARHGXCAZTJR-FIUNTRHJSA-N. The full InChI is InChI=1S/C16H18O4/c1-5-14(13(3)18)7-6-8-15(19)9-10-16(20-4)11-12(2)17/h5-11,17H,1-2H2,3-4H3/b8-6+,10-9+,14-7+,16-11+.
What are the key properties of (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione?
(3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione has a molecular weight of 274.32 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,8E,10E)-3-ethenyl-12-hydroxy-10-methoxytrideca-3,5,8,10,12-pentaene-2,7-dione is sourced from PubChem (CID 138599590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).