4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate

C37H55NO13 — CID 167158811

IUPAC4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCNC(=O)OC(COC(=O)CC(C)(C)C(=O)OC(C)(C)CC)COC(=O)c1ccc(C(=O)OCC(O)CC(C)(CC)CC)cc1
InChIInChI=1S/C37H55NO13/c1-10-29(40)46-19-18-38-34(45)50-28(23-47-30(41)21-35(5,6)33(44)51-36(7,8)11-2)24-49-32(43)26-16-14-25(15-17-26)31(42)48-22-27(39)20-37(9,12-3)13-4/h10,14-17,27-28,39H,1,11-13,18-24H2,2-9H3,(H,38,45)
InChIKeyLKIVHOSENZCEJC-UHFFFAOYSA-N
MW721.84 g/mol
LogP5.09
Rot. Bonds22

About 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate

4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate (PubChem CID 167158811) has the molecular formula C37H55NO13 and a molecular weight of 721.84 g/mol. Its IUPAC name is 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate
PubChem CID167158811
Molecular FormulaC37H55NO13
Molecular Weight721.84 g/mol
Exact Mass721.37
IUPAC Name4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate
SMILESC=CC(=O)OCCNC(=O)OC(COC(=O)CC(C)(C)C(=O)OC(C)(C)CC)COC(=O)c1ccc(C(=O)OCC(O)CC(C)(CC)CC)cc1
InChIInChI=1S/C37H55NO13/c1-10-29(40)46-19-18-38-34(45)50-28(23-47-30(41)21-35(5,6)33(44)51-36(7,8)11-2)24-49-32(43)26-16-14-25(15-17-26)31(42)48-22-27(39)20-37(9,12-3)13-4/h10,14-17,27-28,39H,1,11-13,18-24H2,2-9H3,(H,38,45)
InChIKeyLKIVHOSENZCEJC-UHFFFAOYSA-N
XLogP5.09
TPSA190.06 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.84
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate with MolForge

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Related Compounds

1-O-(2-hydroxybutyl) 4-O-[3-(4-methoxy-3,3-dimethyl-4-oxobutanoyl)oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] benzene-1,4-dicarboxylate;methyl 3-[[3-[3-[3-(2-hydroxybutyl)-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propoxy]-3-oxopropyl]disulfanyl]propanoate
CID 161351186
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 158293051
[3-(2-buta-1,3-dien-2-yloxyethylcarbamoyloxy)-2-hydroxypropyl] 2,2-dimethylbutanoate;1-(2,2-dimethylbutanoyloxy)butan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate;bis(2-(2,2-dimethylbutanoyloxy)ethyl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate);2-(2,2-dimethylbutanoyloxy)ethyl 6-(2-prop-2-enoyloxyethylcarbamoyloxy)hexanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-(buta-1,3-dien-2-yloxymethyl)-3-methyl-4-prop-2-enoyloxybutanoate;1-(2,2-dimethylbutanoyloxy)propan-2-yl 3-methyl-4-prop-2-enoyloxy-3-(prop-2-enoyloxymethyl)butanoate
CID 163768755
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-methylbutanoate
CID 161202218
tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl 2-methylprop-2-enoate);tris(2-(1,3-dipropoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate)
CID 160716553
bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4-(2-methylbutan-2-yl)benzoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate
CID 160649361
2-(1-methoxypropan-2-yloxycarbonylamino)ethyl prop-2-enoate
CID 170150798
[3-[4-(3-acetyloxy-2-hydroxypropoxy)butoxy]-2-(butylcarbamoyloxy)propyl] prop-2-enoate
CID 123668303
1-O-methyl 5-O-[2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl] 2,2,3,3-tetramethylpentanedioate
CID 155382195
2-[[2-[hydroxy(methoxy)methyl]-2-methylbutoxy]carbonylamino]ethyl prop-2-enoate
CID 89003454
2-[[1-(2-methylbutoxy)-3-sulfooxypropan-2-yl]oxycarbonylamino]ethyl prop-2-enoate
CID 58252686
2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl 2-methylbutanoate
CID 58435878

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate (CID 167158811) is 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate is C=CC(=O)OCCNC(=O)OC(COC(=O)CC(C)(C)C(=O)OC(C)(C)CC)COC(=O)c1ccc(C(=O)OCC(O)CC(C)(CC)CC)cc1.
What is the InChIKey of 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate?
The InChIKey is LKIVHOSENZCEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55NO13/c1-10-29(40)46-19-18-38-34(45)50-28(23-47-30(41)21-35(5,6)33(44)51-36(7,8)11-2)24-49-32(43)26-16-14-25(15-17-26)31(42)48-22-27(39)20-37(9,12-3)13-4/h10,14-17,27-28,39H,1,11-13,18-24H2,2-9H3,(H,38,45).
What are the key properties of 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate?
4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate has a molecular weight of 721.84 g/mol, XLogP of 5.09, 22 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-[3,3-dimethyl-4-(2-methylbutan-2-yloxy)-4-oxobutanoyl]oxy-2-(2-prop-2-enoyloxyethylcarbamoyloxy)propyl] 1-O-(4-ethyl-2-hydroxy-4-methylhexyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 167158811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).