dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate

C15H18O5 — CID 69421609

IUPACdimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC=C(C)C)cc1C(=O)OC
InChIInChI=1S/C15H18O5/c1-10(2)7-8-20-11-5-6-12(14(16)18-3)13(9-11)15(17)19-4/h5-7,9H,8H2,1-4H3
InChIKeyCVMORAQWIKTAAX-UHFFFAOYSA-N
MW278.30 g/mol
LogP2.60
Rot. Bonds5

About dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate

dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate (PubChem CID 69421609) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
PubChem CID69421609
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Namedimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccc(OCC=C(C)C)cc1C(=O)OC
InChIInChI=1S/C15H18O5/c1-10(2)7-8-20-11-5-6-12(14(16)18-3)13(9-11)15(17)19-4/h5-7,9H,8H2,1-4H3
InChIKeyCVMORAQWIKTAAX-UHFFFAOYSA-N
XLogP2.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 4-(2-oxoethoxy)benzene-1,2-dicarboxylate
CID 54350444
dimethyl 4-(2,2-dimethoxyethoxy)benzene-1,2-dicarboxylate
CID 155584738
4-methoxy-2-(3-methylbut-2-enoxy)benzoic acid
CID 60693202
dimethyl 4-(7-bromoheptoxy)benzene-1,2-dicarboxylate
CID 167279907
dimethyl 3,5-bis(3,7,11-trimethyldodeca-2,6,10-trienoxy)benzene-1,2-dicarboxylate
CID 139784072
2-O-ethyl 1-O-methyl 4-methoxybenzene-1,2-dicarboxylate
CID 174563533
methyl 4-methoxy-3-(3-methylbut-2-enoxy)benzoate
CID 42624942
methyl 4-[[1-[3-(3-methylbut-2-enoxy)phenyl]-1-oxopropan-2-yl]amino]benzoate
CID 132504518
methyl 2-acetyl-5-[(4-chlorophenyl)methoxy]benzoate
CID 91864100
dimethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzene-1,2-dicarboxylate;dimethyl 4-(2-propoxyethoxy)benzene-1,2-dicarboxylate
CID 159988361
N-methyl-3-(3-methylbut-2-enoxy)benzamide
CID 86992210
methyl 2-hydroxy-5-[(2E,4E)-5-phenylpenta-2,4-dienoxy]benzoate
CID 15532242

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate (CID 69421609) is dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate is COC(=O)c1ccc(OCC=C(C)C)cc1C(=O)OC.
What is the InChIKey of dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate?
The InChIKey is CVMORAQWIKTAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O5/c1-10(2)7-8-20-11-5-6-12(14(16)18-3)13(9-11)15(17)19-4/h5-7,9H,8H2,1-4H3.
What are the key properties of dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate?
dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate has a molecular weight of 278.30 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(3-methylbut-2-enoxy)benzene-1,2-dicarboxylate is sourced from PubChem (CID 69421609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).