Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane

Name: Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₂₀H₂₂O₄ — CID 153361081

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

IUPACbenzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane

SMILESC=C(C)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.CC

InChIInChI=1S/C18H16O4.C2H6/c1-13(2)17(19)22-16-11-7-6-10-15(16)18(20)21-12-14-8-4-3-5-9-14;1-2/h3-11H,1,12H2,2H3;1-2H3

InChIKeyWXCDJZXALRLURP-UHFFFAOYSA-N

MW326.39 g/mol

LogP4.55

Rot. Bonds5

About Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane

Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane (PubChem CID 153361081) has the molecular formula C₂₀H₂₂O₄ and a molecular weight of 326.39 g/mol. Its IUPAC name is benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane.

Molecular Properties

Compound Name	Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
PubChem CID	153361081
Molecular Formula	C₂₀H₂₂O₄
Molecular Weight	326.39 g/mol
Exact Mass	326.15
IUPAC Name	benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
SMILES	C=C(C)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.CC
InChI	InChI=1S/C18H16O4.C2H6/c1-13(2)17(19)22-16-11-7-6-10-15(16)18(20)21-12-14-8-4-3-5-9-14;1-2/h3-11H,1,12H2,2H3;1-2H3
InChIKey	WXCDJZXALRLURP-UHFFFAOYSA-N
XLogP	4.55
TPSA	52.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	24
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.39
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?

The IUPAC name of Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane (CID 153361081) is benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane.

What is the SMILES notation for Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?

The canonical SMILES for Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane is C=C(C)C(=O)Oc1ccccc1C(=O)OCc1ccccc1.CC.

What is the InChIKey of Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?

The InChIKey is WXCDJZXALRLURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O4.C2H6/c1-13(2)17(19)22-16-11-7-6-10-15(16)18(20)21-12-14-8-4-3-5-9-14;1-2/h3-11H,1,12H2,2H3;1-2H3.

What are the key properties of Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane?

Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane has a molecular weight of 326.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane is sourced from PubChem (CID 153361081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 153361081 — identifiers, structure, computed properties (public domain)

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