4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid

Name: 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₁H₁₈O₆ — CID 154260314

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

IUPAC4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid

SMILESC=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)ccc2C(=O)O)cc1

InChIInChI=1S/C21H18O6/c1-12(2)20(24)26-15-7-5-14(6-8-15)18-11-16(27-21(25)13(3)4)9-10-17(18)19(22)23/h5-11H,1,3H2,2,4H3,(H,22,23)

InChIKeyIYCWDQCWHJDJTH-UHFFFAOYSA-N

MW366.37 g/mol

LogP4.01

Rot. Bonds6

About 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid

4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid (PubChem CID 154260314) has the molecular formula C₂₁H₁₈O₆ and a molecular weight of 366.37 g/mol. Its IUPAC name is 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid.

Molecular Properties

Compound Name	4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
PubChem CID	154260314
Molecular Formula	C₂₁H₁₈O₆
Molecular Weight	366.37 g/mol
Exact Mass	366.11
IUPAC Name	4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid
SMILES	C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)ccc2C(=O)O)cc1
InChI	InChI=1S/C21H18O6/c1-12(2)20(24)26-15-7-5-14(6-8-15)18-11-16(27-21(25)13(3)4)9-10-17(18)19(22)23/h5-11H,1,3H2,2,4H3,(H,22,23)
InChIKey	IYCWDQCWHJDJTH-UHFFFAOYSA-N
XLogP	4.01
TPSA	89.90 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.37
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?

The IUPAC name of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid (CID 154260314) is 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid.

What is the SMILES notation for 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?

The canonical SMILES for 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid is C=C(C)C(=O)Oc1ccc(-c2cc(OC(=O)C(=C)C)ccc2C(=O)O)cc1.

What is the InChIKey of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?

The InChIKey is IYCWDQCWHJDJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O6/c1-12(2)20(24)26-15-7-5-14(6-8-15)18-11-16(27-21(25)13(3)4)9-10-17(18)19(22)23/h5-11H,1,3H2,2,4H3,(H,22,23).

What are the key properties of 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid?

4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid has a molecular weight of 366.37 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylprop-2-enoyloxy)-2-[4-(2-methylprop-2-enoyloxy)phenyl]benzoic acid is sourced from PubChem (CID 154260314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 154260314 — identifiers, structure, computed properties (public domain)

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