methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate

C15H16O4 — CID 141201136

IUPACmethyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate
SMILESCOC(=O)C(=C=C(C)C)c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H16O4/c1-10(2)8-13(15(17)19-4)11-6-5-7-12(9-11)14(16)18-3/h5-7,9H,1-4H3
InChIKeyNBUGIQXWRYICPD-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.59
Rot. Bonds3

About methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate

methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate (PubChem CID 141201136) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate
PubChem CID141201136
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate
SMILESCOC(=O)C(=C=C(C)C)c1cccc(C(=O)OC)c1
InChIInChI=1S/C15H16O4/c1-10(2)8-13(15(17)19-4)11-6-5-7-12(9-11)14(16)18-3/h5-7,9H,1-4H3
InChIKeyNBUGIQXWRYICPD-UHFFFAOYSA-N
XLogP2.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-acetylbenzoate
CID 15094405
azane;dimethyl benzene-1,3-dicarboxylate;hydron
CID 175196363
dimethyl benzene-1,3-dicarboxylate;2-methylprop-2-enoic acid
CID 175103559
methyl 3-(2-methylprop-2-enoyl)benzoate
CID 146011014
methyl 3-methoxycarbothioylbenzoate
CID 141161922
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
dimethyl benzene-1,2-dicarboxylate;dimethyl benzene-1,3-dicarboxylate;terephthalic acid
CID 67578503
bis(3-methoxycarbonylphenyl)-(4-methoxycarbonylphenyl)sulfanium
CID 171721845
methyl 3-fluorobenzoate
CID 521184
[amino-(3-methoxycarbonylphenyl)methylidene]-hydroxyazanium
CID 6347246

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate?
The IUPAC name of methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate (CID 141201136) is methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate.
What is the SMILES notation for methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate?
The canonical SMILES for methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate is COC(=O)C(=C=C(C)C)c1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate?
The InChIKey is NBUGIQXWRYICPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16O4/c1-10(2)8-13(15(17)19-4)11-6-5-7-12(9-11)14(16)18-3/h5-7,9H,1-4H3.
What are the key properties of methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate?
methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate has a molecular weight of 260.29 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-methoxy-4-methyl-1-oxopenta-2,3-dien-2-yl)benzoate is sourced from PubChem (CID 141201136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).