methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate

C62H74O23 — CID 160829372

IUPACmethane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate
SMILESC.C.C.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)CC(C)O.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.C=CC(=O)OCC(=O)c1ccccc1C(=O)O.C=CC(=O)OCCOC(=O)c1ccccc1C(=O)CC(C)O
InChIInChI=1S/C17H20O6.C16H18O6.C14H14O6.C12H10O5.3CH4/c1-11(2)16(20)22-8-9-23-17(21)14-7-5-4-6-13(14)15(19)10-12(3)18;1-3-15(19)21-8-9-22-16(20)13-7-5-4-6-12(13)14(18)10-11(2)17;1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-2-11(14)17-7-10(13)8-5-3-4-6-9(8)12(15)16;;;/h4-7,12,18H,1,8-10H2,2-3H3;3-7,11,17H,1,8-10H2,2H3;3-6H,1,7-8H2,2H3,(H,15,16);2-6H,1,7H2,(H,15,16);3*1H4
InChIKeySGPDGZROENPOPJ-UHFFFAOYSA-N
MW1187.25 g/mol
LogP8.31
Rot. Bonds27

About methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate

methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate (PubChem CID 160829372) has the molecular formula C62H74O23 and a molecular weight of 1187.25 g/mol. Its IUPAC name is methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate.

Molecular Properties

Compound Namemethane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate
PubChem CID160829372
Molecular FormulaC62H74O23
Molecular Weight1187.25 g/mol
Exact Mass1186.46
IUPAC Namemethane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate
SMILESC.C.C.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)CC(C)O.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.C=CC(=O)OCC(=O)c1ccccc1C(=O)O.C=CC(=O)OCCOC(=O)c1ccccc1C(=O)CC(C)O
InChIInChI=1S/C17H20O6.C16H18O6.C14H14O6.C12H10O5.3CH4/c1-11(2)16(20)22-8-9-23-17(21)14-7-5-4-6-13(14)15(19)10-12(3)18;1-3-15(19)21-8-9-22-16(20)13-7-5-4-6-12(13)14(18)10-11(2)17;1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-2-11(14)17-7-10(13)8-5-3-4-6-9(8)12(15)16;;;/h4-7,12,18H,1,8-10H2,2-3H3;3-7,11,17H,1,8-10H2,2H3;3-6H,1,7-8H2,2H3,(H,15,16);2-6H,1,7H2,(H,15,16);3*1H4
InChIKeySGPDGZROENPOPJ-UHFFFAOYSA-N
XLogP8.31
TPSA350.37 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.25
LogP ≤ 58.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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'}

Analyze methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 162264942
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-methylprop-2-enoate;phthalic acid
CID 174553100
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
dimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 158146899
ethyl prop-2-enoate;2-(2-hydroxypropoxycarbonyl)benzoic acid
CID 174969580
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid
CID 159230948
2-O-[3-(1-cyclopentylidene-2-methylprop-2-enoxy)-2-hydroxypropyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 163803485
2-O-(2-hydroxypropyl) 1-O-(2-methoxyethyl) benzene-1,2-dicarboxylate;2-methylprop-1-ene
CID 162197928
2-O-[2-hydroxy-3-(2-methylpropanoyloxy)propyl] 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 155301453
2-O-butan-2-yl 1-O-(2-prop-2-enoyloxyethyl) benzene-1,2-dicarboxylate
CID 23517831
bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159961334

Frequently Asked Questions

What is the IUPAC name of methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate?
The IUPAC name of methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate (CID 160829372) is methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate.
What is the SMILES notation for methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate?
The canonical SMILES for methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate is C.C.C.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)CC(C)O.C=C(C)C(=O)OCCOC(=O)c1ccccc1C(=O)O.C=CC(=O)OCC(=O)c1ccccc1C(=O)O.C=CC(=O)OCCOC(=O)c1ccccc1C(=O)CC(C)O.
What is the InChIKey of methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate?
The InChIKey is SGPDGZROENPOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O6.C16H18O6.C14H14O6.C12H10O5.3CH4/c1-11(2)16(20)22-8-9-23-17(21)14-7-5-4-6-13(14)15(19)10-12(3)18;1-3-15(19)21-8-9-22-16(20)13-7-5-4-6-12(13)14(18)10-11(2)17;1-9(2)13(17)19-7-8-20-14(18)11-6-4-3-5-10(11)12(15)16;1-2-11(14)17-7-10(13)8-5-3-4-6-9(8)12(15)16;;;/h4-7,12,18H,1,8-10H2,2-3H3;3-7,11,17H,1,8-10H2,2H3;3-6H,1,7-8H2,2H3,(H,15,16);2-6H,1,7H2,(H,15,16);3*1H4.
What are the key properties of methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate?
methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate has a molecular weight of 1187.25 g/mol, XLogP of 8.31, 27 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for methane;2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]benzoic acid;2-(2-methylprop-2-enoyloxy)ethyl 2-(3-hydroxybutanoyl)benzoate;2-(2-prop-2-enoyloxyacetyl)benzoic acid;2-prop-2-enoyloxyethyl 2-(3-hydroxybutanoyl)benzoate is sourced from PubChem (CID 160829372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).