2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid

C21H28O7 — CID 175311006

IUPAC2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCOCC.C=C(C)C(=O)Oc1ccccc1.C=CC(=O)O
InChIInChI=1S/C10H10O2.C8H14O3.C3H4O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-4-10-5-6-11-8(9)7(2)3;1-2-3(4)5/h3-7H,1H2,2H3;2,4-6H2,1,3H3;2H,1H2,(H,4,5)
InChIKeyFZUSBYNKDJAVFQ-UHFFFAOYSA-N
MW392.45 g/mol
LogP3.57
Rot. Bonds8

About 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid

2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid (PubChem CID 175311006) has the molecular formula C21H28O7 and a molecular weight of 392.45 g/mol. Its IUPAC name is 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid.

Molecular Properties

Compound Name2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid
PubChem CID175311006
Molecular FormulaC21H28O7
Molecular Weight392.45 g/mol
Exact Mass392.18
IUPAC Name2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid
SMILESC=C(C)C(=O)OCCOCC.C=C(C)C(=O)Oc1ccccc1.C=CC(=O)O
InChIInChI=1S/C10H10O2.C8H14O3.C3H4O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-4-10-5-6-11-8(9)7(2)3;1-2-3(4)5/h3-7H,1H2,2H3;2,4-6H2,1,3H3;2H,1H2,(H,4,5)
InChIKeyFZUSBYNKDJAVFQ-UHFFFAOYSA-N
XLogP3.57
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-methylprop-2-enoate;phenyl prop-2-enoate
CID 20561455
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 23189778
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
2-(2-phenoxy-2-prop-2-enoyloxyethoxy)ethyl 2-methylprop-2-enoate
CID 139674274
phenyl 2-methylprop-2-enoate;styrene
CID 22227486
2-(2-ethoxyethoxy)ethyl phenyl carbonate
CID 118088520
ethyl dihydrogen phosphate;phenyl 2-methylprop-2-enoate
CID 70555588
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-prop-2-enoyloxyethyl prop-2-enoate
CID 159354100
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;2-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]ethyl prop-2-enoate
CID 160886159
bis(2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 2-methylprop-2-enoate);bis(2-(2-prop-2-enoyloxyethoxy)ethyl prop-2-enoate)
CID 160660181
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid?
The IUPAC name of 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid (CID 175311006) is 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid.
What is the SMILES notation for 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid?
The canonical SMILES for 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid is C=C(C)C(=O)OCCOCC.C=C(C)C(=O)Oc1ccccc1.C=CC(=O)O.
What is the InChIKey of 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid?
The InChIKey is FZUSBYNKDJAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.C8H14O3.C3H4O2/c1-8(2)10(11)12-9-6-4-3-5-7-9;1-4-10-5-6-11-8(9)7(2)3;1-2-3(4)5/h3-7H,1H2,2H3;2,4-6H2,1,3H3;2H,1H2,(H,4,5).
What are the key properties of 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid?
2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid has a molecular weight of 392.45 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 2-methylprop-2-enoate;phenyl 2-methylprop-2-enoate;prop-2-enoic acid is sourced from PubChem (CID 175311006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).