methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate

C16H20O4 — CID 90265444

IUPACmethyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate
SMILESC=C/C(C)=C(/OC)c1ccc(C(=O)OC)cc1COC
InChIInChI=1S/C16H20O4/c1-6-11(2)15(19-4)14-8-7-12(16(17)20-5)9-13(14)10-18-3/h6-9H,1,10H2,2-5H3/b15-11+
InChIKeyWGHUQJFNMIWRJU-RVDMUPIBSA-N
MW276.33 g/mol
LogP3.18
Rot. Bonds6

About methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate

methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate (PubChem CID 90265444) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate.

Molecular Properties

Compound Namemethyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate
PubChem CID90265444
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Namemethyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate
SMILESC=C/C(C)=C(/OC)c1ccc(C(=O)OC)cc1COC
InChIInChI=1S/C16H20O4/c1-6-11(2)15(19-4)14-8-7-12(16(17)20-5)9-13(14)10-18-3/h6-9H,1,10H2,2-5H3/b15-11+
InChIKeyWGHUQJFNMIWRJU-RVDMUPIBSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-(methoxymethyl)benzene-1,4-dicarboxylate
CID 11390757
dimethyl 2-prop-2-enylbenzene-1,4-dicarboxylate
CID 69498323
methyl 4-bromo-3-(methoxymethyl)benzoate
CID 58554220
ethane;methyl 4-cyano-3-(methoxymethyl)benzoate
CID 144882044
methyl 3-methoxy-4-(methoxymethyl)benzoate
CID 134128516
dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 4-fluoro-2-(methoxymethyl)benzoate
CID 21075354
dimethyl 2-methylbenzene-1,4-dicarboxylate;ethane
CID 143252882
dimethyl 2-(2-oxo-3-sulfanylpropyl)benzene-1,4-dicarboxylate
CID 58139250
methyl 4-(1-ethoxyethenyl)-3-ethylbenzoate
CID 134387928
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
ethane;4-methoxycarbonylphthalic acid
CID 143938031

Frequently Asked Questions

What is the IUPAC name of methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate?
The IUPAC name of methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate (CID 90265444) is methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate.
What is the SMILES notation for methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate?
The canonical SMILES for methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate is C=C/C(C)=C(/OC)c1ccc(C(=O)OC)cc1COC.
What is the InChIKey of methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate?
The InChIKey is WGHUQJFNMIWRJU-RVDMUPIBSA-N. The full InChI is InChI=1S/C16H20O4/c1-6-11(2)15(19-4)14-8-7-12(16(17)20-5)9-13(14)10-18-3/h6-9H,1,10H2,2-5H3/b15-11+.
What are the key properties of methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate?
methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate has a molecular weight of 276.33 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(methoxymethyl)-4-[(1E)-1-methoxy-2-methylbuta-1,3-dienyl]benzoate is sourced from PubChem (CID 90265444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).