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

Name: Methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₆H₁₈O₄ — CID 142609325

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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 Name	Methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate
PubChem CID	142609325
Molecular Formula	C₁₆H₁₈O₄
Molecular Weight	274.32 g/mol
Exact Mass	274.12
IUPAC Name	methyl 2-formyl-5-[1-(3-methylbut-3-enoxy)ethenyl]benzoate
SMILES	C=C(C)CCOC(=C)c1ccc(C=O)c(C(=O)OC)c1
InChI	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
InChIKey	ZOENDUDSIKAAKB-UHFFFAOYSA-N
XLogP	3.24
TPSA	52.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	20
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	274.32
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

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).

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Sources

PubChem CID 142609325 — identifiers, structure, computed properties (public domain)

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