methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate

C15H16O4 — CID 176655445

IUPACmethyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate
SMILESC=C(C)C=C(C(=O)OC)c1ccccc1C(=O)OC
InChIInChI=1S/C15H16O4/c1-10(2)9-13(15(17)19-4)11-7-5-6-8-12(11)14(16)18-3/h5-9H,1H2,2-4H3
InChIKeySCHJGWHAOCZBFZ-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.61
Rot. Bonds4

About methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate

methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate (PubChem CID 176655445) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate
PubChem CID176655445
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate
SMILESC=C(C)C=C(C(=O)OC)c1ccccc1C(=O)OC
InChIInChI=1S/C15H16O4/c1-10(2)9-13(15(17)19-4)11-7-5-6-8-12(11)14(16)18-3/h5-9H,1H2,2-4H3
InChIKeySCHJGWHAOCZBFZ-UHFFFAOYSA-N
XLogP2.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.61
H-Bond Donors ≤ 50
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate?
The IUPAC name of methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate (CID 176655445) is methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate.
What is the SMILES notation for methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate?
The canonical SMILES for methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate is C=C(C)C=C(C(=O)OC)c1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate?
The InChIKey is SCHJGWHAOCZBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10(2)9-13(15(17)19-4)11-7-5-6-8-12(11)14(16)18-3/h5-9H,1H2,2-4H3.
What are the key properties of methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate?
methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methoxy-4-methyl-1-oxopenta-2,4-dien-2-yl)benzoate is sourced from PubChem (CID 176655445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).