methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate

C14H16O5 — CID 10515729

IUPACmethyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate
SMILESC=C/C=C/COC1(OC)C=C(C(=O)OC)C=CC1=O
InChIInChI=1S/C14H16O5/c1-4-5-6-9-19-14(18-3)10-11(13(16)17-2)7-8-12(14)15/h4-8,10H,1,9H2,2-3H3/b6-5+
InChIKeySHBFWKIFZQNUBV-AATRIKPKSA-N
MW264.28 g/mol
LogP1.33
Rot. Bonds6

About methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate

methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate (PubChem CID 10515729) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate
PubChem CID10515729
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate
SMILESC=C/C=C/COC1(OC)C=C(C(=O)OC)C=CC1=O
InChIInChI=1S/C14H16O5/c1-4-5-6-9-19-14(18-3)10-11(13(16)17-2)7-8-12(14)15/h4-8,10H,1,9H2,2-3H3/b6-5+
InChIKeySHBFWKIFZQNUBV-AATRIKPKSA-N
XLogP1.33
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate (CID 10515729) is methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate is C=C/C=C/COC1(OC)C=C(C(=O)OC)C=CC1=O.
What is the InChIKey of methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate?
The InChIKey is SHBFWKIFZQNUBV-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16O5/c1-4-5-6-9-19-14(18-3)10-11(13(16)17-2)7-8-12(14)15/h4-8,10H,1,9H2,2-3H3/b6-5+.
What are the key properties of methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate?
methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxy-4-oxo-3-[(2E)-penta-2,4-dienoxy]cyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 10515729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).