[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate

C17H18O4 — CID 11630606

IUPAC[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate
SMILESCOC(=O)/C=C\C=C/C(OC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C17H18O4/c1-13(2)15(11-7-8-12-16(18)20-3)21-17(19)14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7-,12-8-
InChIKeyGDIMOGIZMLCEGY-OXAWKVHCSA-N
MW286.33 g/mol
LogP3.42
Rot. Bonds5

About [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate

[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate (PubChem CID 11630606) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate.

Molecular Properties

Compound Name[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate
PubChem CID11630606
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate
SMILESCOC(=O)/C=C\C=C/C(OC(=O)c1ccccc1)=C(C)C
InChIInChI=1S/C17H18O4/c1-13(2)15(11-7-8-12-16(18)20-3)21-17(19)14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7-,12-8-
InChIKeyGDIMOGIZMLCEGY-OXAWKVHCSA-N
XLogP3.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
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 [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate?
The IUPAC name of [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate (CID 11630606) is [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate.
What is the SMILES notation for [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate?
The canonical SMILES for [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate is COC(=O)/C=C\C=C/C(OC(=O)c1ccccc1)=C(C)C.
What is the InChIKey of [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate?
The InChIKey is GDIMOGIZMLCEGY-OXAWKVHCSA-N. The full InChI is InChI=1S/C17H18O4/c1-13(2)15(11-7-8-12-16(18)20-3)21-17(19)14-9-5-4-6-10-14/h4-12H,1-3H3/b11-7-,12-8-.
What are the key properties of [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate?
[(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate has a molecular weight of 286.33 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z,6Z)-8-methoxy-2-methyl-8-oxoocta-2,4,6-trien-3-yl] benzoate is sourced from PubChem (CID 11630606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).