bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc

C26H24O12Zn — CID 59502826

IUPACbis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
SMILESC=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1.C=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1.[Zn]
InChIInChI=1S/2C13H12O6.Zn/c2*1-2-11(14)18-7-8-19-13(17)10-5-3-9(4-6-10)12(15)16;/h2*2-6H,1,7-8H2,(H,15,16);
InChIKeyLTWDHWJERSXUAH-UHFFFAOYSA-N
MW593.86 g/mol
LogP2.54
Rot. Bonds12

About bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc

bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc (PubChem CID 59502826) has the molecular formula C26H24O12Zn and a molecular weight of 593.86 g/mol. Its IUPAC name is bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc.

Molecular Properties

Compound Namebis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
PubChem CID59502826
Molecular FormulaC26H24O12Zn
Molecular Weight593.86 g/mol
Exact Mass592.06
IUPAC Namebis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc
SMILESC=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1.C=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1.[Zn]
InChIInChI=1S/2C13H12O6.Zn/c2*1-2-11(14)18-7-8-19-13(17)10-5-3-9(4-6-10)12(15)16;/h2*2-6H,1,7-8H2,(H,15,16);
InChIKeyLTWDHWJERSXUAH-UHFFFAOYSA-N
XLogP2.54
TPSA179.80 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.86
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
2-prop-2-enoyloxyethyl 3-chloro-4-methylbenzoate
CID 58004892
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylbenzoic acid
CID 168764561
4-hepta-3,6-dienoxycarbonylbenzoic acid
CID 142394340
ethane;4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoic acid
CID 145123564
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
4-prop-2-enoyloxybutyl 3,4-diaminobenzoate
CID 141212702
4-[(E)-2-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]benzoic acid
CID 168764604

Frequently Asked Questions

What is the IUPAC name of bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc?
The IUPAC name of bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc (CID 59502826) is bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc.
What is the SMILES notation for bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc?
The canonical SMILES for bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc is C=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1.C=CC(=O)OCCOC(=O)c1ccc(C(=O)O)cc1.[Zn].
What is the InChIKey of bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc?
The InChIKey is LTWDHWJERSXUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H12O6.Zn/c2*1-2-11(14)18-7-8-19-13(17)10-5-3-9(4-6-10)12(15)16;/h2*2-6H,1,7-8H2,(H,15,16);.
What are the key properties of bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc?
bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc has a molecular weight of 593.86 g/mol, XLogP of 2.54, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(2-prop-2-enoyloxyethoxycarbonyl)benzoic acid);zinc is sourced from PubChem (CID 59502826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).