4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid

C35H47O20P — CID 159051327

IUPAC4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=C(C)c1ccc(C(=O)O)cc1.C=CC(=O)OCCOC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6.C10H10O2.C9H12O6.C6H11O6P/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-2-8(12)14-5-6-15-9(13)4-3-7(10)11;1-5(2)6(7)11-3-4-12-13(8,9)10/h1,3-6H2,2H3,(H,11,12);3-6H,1H2,2H3,(H,11,12);2H,1,3-6H2,(H,10,11);1,3-4H2,2H3,(H2,8,9,10)
InChIKeyJXHNOEHVIUQJTN-UHFFFAOYSA-N
MW818.71 g/mol
LogP3.27
Rot. Bonds21

About 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid

4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid (PubChem CID 159051327) has the molecular formula C35H47O20P and a molecular weight of 818.71 g/mol. Its IUPAC name is 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid
PubChem CID159051327
Molecular FormulaC35H47O20P
Molecular Weight818.71 g/mol
Exact Mass818.24
IUPAC Name4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=C(C)c1ccc(C(=O)O)cc1.C=CC(=O)OCCOC(=O)CCC(=O)O
InChIInChI=1S/C10H14O6.C10H10O2.C9H12O6.C6H11O6P/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-2-8(12)14-5-6-15-9(13)4-3-7(10)11;1-5(2)6(7)11-3-4-12-13(8,9)10/h1,3-6H2,2H3,(H,11,12);3-6H,1H2,2H3,(H,11,12);2H,1,3-6H2,(H,10,11);1,3-4H2,2H3,(H2,8,9,10)
InChIKeyJXHNOEHVIUQJTN-UHFFFAOYSA-N
XLogP3.27
TPSA310.16 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.71
LogP ≤ 53.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Related Compounds

ethenesulfonic acid;4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoic acid;4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;1-morpholin-4-ylprop-2-en-1-one;2,2,3,3,4,4,5,5-octafluoropentyl prop-2-enoate;bis(2-phosphonooxyethyl 2-methylprop-2-enoate);2-phosphonooxypropyl 2-methylprop-2-enoate;4-(4-prop-2-enoyloxybutoxy)benzoic acid;3-prop-2-enoyloxypropanoic acid
CID 159260779
methane;2-(2-methylprop-2-enoyloxy)ethyl 6-hydroxyhexanoate;2-prop-2-enoyloxyethyl 6-hydroxyhexanoate
CID 161182870
2-[2-(4-prop-1-en-2-ylphenoxy)ethoxy]ethyl prop-2-enoate
CID 163299706
dihydroxy(oxo)phosphanium;2-phosphonooxyethyl 2-methylprop-2-enoate
CID 175310560
4-O-[2-(2-methylprop-2-enoyloxy)ethyl] 1-O-(2-prop-2-enoyloxyethyl) (E)-but-2-enedioate
CID 178063715
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-(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 4-hydroxypent-4-enoate
CID 89274312
2-[bis(2-prop-2-enoyloxyethoxy)phosphoryloxy]ethyl prop-2-enoate;bis(2-methylprop-2-enoic acid);phosphoric acid
CID 172847247
sodium;4-ethenylbenzoate;ethenylphosphonic acid;2-phosphonooxyethyl prop-2-enoate
CID 159631552
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylbenzoic acid
CID 168764561

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid?
The IUPAC name of 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid (CID 159051327) is 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid.
What is the SMILES notation for 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid?
The canonical SMILES for 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid is C=C(C)C(=O)OCCOC(=O)CCC(=O)O.C=C(C)C(=O)OCCOP(=O)(O)O.C=C(C)c1ccc(C(=O)O)cc1.C=CC(=O)OCCOC(=O)CCC(=O)O.
What is the InChIKey of 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid?
The InChIKey is JXHNOEHVIUQJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O6.C10H10O2.C9H12O6.C6H11O6P/c1-7(2)10(14)16-6-5-15-9(13)4-3-8(11)12;1-7(2)8-3-5-9(6-4-8)10(11)12;1-2-8(12)14-5-6-15-9(13)4-3-7(10)11;1-5(2)6(7)11-3-4-12-13(8,9)10/h1,3-6H2,2H3,(H,11,12);3-6H,1H2,2H3,(H,11,12);2H,1,3-6H2,(H,10,11);1,3-4H2,2H3,(H2,8,9,10).
What are the key properties of 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid?
4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid has a molecular weight of 818.71 g/mol, XLogP of 3.27, 21 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid;2-phosphonooxyethyl 2-methylprop-2-enoate;4-prop-1-en-2-ylbenzoic acid is sourced from PubChem (CID 159051327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).