methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate

C16H18O4 — CID 142609325

IUPACmethyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate
SMILESC=C(C)CCOC(=C)c1ccc(C=O)c(C(=O)OC)c1
InChIInChI=1S/C16H18O4/c1-11(2)7-8-20-12(3)13-5-6-14(10-17)15(9-13)16(18)19-4/h5-6,9-10H,1,3,7-8H2,2,4H3
InChIKeyZOENDUDSIKAAKB-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.24
Rot. Bonds7

About methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate

methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate (PubChem CID 142609325) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate
PubChem CID142609325
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Namemethyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate
SMILESC=C(C)CCOC(=C)c1ccc(C=O)c(C(=O)OC)c1
InChIInChI=1S/C16H18O4/c1-11(2)7-8-20-12(3)13-5-6-14(10-17)15(9-13)16(18)19-4/h5-6,9-10H,1,3,7-8H2,2,4H3
InChIKeyZOENDUDSIKAAKB-UHFFFAOYSA-N
XLogP3.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(1-ethoxyethenyl)-2-methylbenzoate
CID 126751882
4-(1-ethoxyethenyl)-2-methylbenzaldehyde
CID 165464343
methyl 2-formyl-5-[3-(3-formyl-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 171810891
3-methylbut-3-enyl 4-hydroxybenzoate
CID 118490878
1-O-[4-(4-formyloxycarbonyl-3-methylbenzoyl)oxyphenyl] 3-O-methyl 4-formylbenzene-1,3-dicarboxylate
CID 166171275
methyl 4-formyl-3-iodobenzoate
CID 131403378
ethyl 5-fluoro-2-formylbenzoate
CID 124705480
methyl 3-(bromomethyl)-4-formylbenzoate
CID 88552817
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
methoxymethane;methyl 3,6,7-triformylnaphthalene-2-carboxylate
CID 144983878
2,5-diformyl-4-methoxycarbonylbenzoic acid;methoxymethane
CID 176556695
methyl 4-(1-ethoxyethenyl)-2-nitrobenzoate
CID 59164476

Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate?
The IUPAC name of methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate (CID 142609325) is methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate.
What is the SMILES notation for methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate?
The canonical SMILES for methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate is C=C(C)CCOC(=C)c1ccc(C=O)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate?
The InChIKey is ZOENDUDSIKAAKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-11(2)7-8-20-12(3)13-5-6-14(10-17)15(9-13)16(18)19-4/h5-6,9-10H,1,3,7-8H2,2,4H3.
What are the key properties of methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate?
methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate has a molecular weight of 274.32 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate is sourced from PubChem (CID 142609325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).