ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid

C16H20O7 — CID 174969580

IUPACethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCC.CC(O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H12O5.C5H8O2/c1-7(12)6-16-11(15)9-5-3-2-4-8(9)10(13)14;1-3-5(6)7-4-2/h2-5,7,12H,6H2,1H3,(H,13,14);3H,1,4H2,2H3
InChIKeyARTSTZHRCMSYLB-UHFFFAOYSA-N
MW324.33 g/mol
LogP1.66
Rot. Bonds6

About ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid

ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid (PubChem CID 174969580) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid.

Molecular Properties

Compound Nameethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
PubChem CID174969580
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Nameethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
SMILESC=CC(=O)OCC.CC(O)COC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C11H12O5.C5H8O2/c1-7(12)6-16-11(15)9-5-3-2-4-8(9)10(13)14;1-3-5(6)7-4-2/h2-5,7,12H,6H2,1H3,(H,13,14);3H,1,4H2,2H3
InChIKeyARTSTZHRCMSYLB-UHFFFAOYSA-N
XLogP1.66
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-prop-2-enoyloxypropoxycarbonyl)benzoic acid
CID 21421368
2-(4-hydroxy-2-prop-2-enoyloxypentoxy)carbonylbenzoic acid
CID 71391370
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl carbamate;phthalic acid;prop-2-enoic acid
CID 172775257
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
2-(2-hydroxy-3-prop-2-enoyloxypentan-3-yl)oxycarbonylbenzoic acid
CID 174391621
2-(3-hydroxy-6-prop-2-enoyloxyhexan-2-yl)oxycarbonylbenzoic acid
CID 67546504
2-(1-hydroxy-1-prop-2-enoyloxybutan-2-yl)oxycarbonylbenzoic acid
CID 68536363
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100

Frequently Asked Questions

What is the IUPAC name of ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid?
The IUPAC name of ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid (CID 174969580) is ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid.
What is the SMILES notation for ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid?
The canonical SMILES for ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid is C=CC(=O)OCC.CC(O)COC(=O)c1ccccc1C(=O)O.
What is the InChIKey of ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid?
The InChIKey is ARTSTZHRCMSYLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O5.C5H8O2/c1-7(12)6-16-11(15)9-5-3-2-4-8(9)10(13)14;1-3-5(6)7-4-2/h2-5,7,12H,6H2,1H3,(H,13,14);3H,1,4H2,2H3.
What are the key properties of ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid?
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid is sourced from PubChem (CID 174969580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).