2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane

C40H68O13 — CID 123334010

IUPAC2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane
SMILESC=C(C)C(=O)OCCOC(C)=O.CCC(C)O.CCC(C)OC(=O)c1ccccc1.CCC(C)OC(C)=O.CCCC1OC(C)CC(CC)O1.O=C=O
InChIInChI=1S/C11H14O2.C10H20O2.C8H12O4.C6H12O2.C4H10O.CO2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10;1-4-6-10-11-8(3)7-9(5-2)12-10;1-6(2)8(10)12-5-4-11-7(3)9;1-4-5(2)8-6(3)7;1-3-4(2)5;2-1-3/h4-9H,3H2,1-2H3;8-10H,4-7H2,1-3H3;1,4-5H2,2-3H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3;
InChIKeyUWNSDRVAEDROHO-UHFFFAOYSA-N
MW756.97 g/mol
LogP7.57
Rot. Bonds13

About 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane

2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane (PubChem CID 123334010) has the molecular formula C40H68O13 and a molecular weight of 756.97 g/mol. Its IUPAC name is 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane.

Molecular Properties

Compound Name2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane
PubChem CID123334010
Molecular FormulaC40H68O13
Molecular Weight756.97 g/mol
Exact Mass756.47
IUPAC Name2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane
SMILESC=C(C)C(=O)OCCOC(C)=O.CCC(C)O.CCC(C)OC(=O)c1ccccc1.CCC(C)OC(C)=O.CCCC1OC(C)CC(CC)O1.O=C=O
InChIInChI=1S/C11H14O2.C10H20O2.C8H12O4.C6H12O2.C4H10O.CO2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10;1-4-6-10-11-8(3)7-9(5-2)12-10;1-6(2)8(10)12-5-4-11-7(3)9;1-4-5(2)8-6(3)7;1-3-4(2)5;2-1-3/h4-9H,3H2,1-2H3;8-10H,4-7H2,1-3H3;1,4-5H2,2-3H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3;
InChIKeyUWNSDRVAEDROHO-UHFFFAOYSA-N
XLogP7.57
TPSA178.03 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500756.97
LogP ≤ 57.57
H-Bond Donors ≤ 51
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 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane with MolForge

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Related Compounds

butan-2-ol;butan-2-yl acetate;2-(butan-2-yloxyamino)ethyl 2-methylprop-2-enoate
CID 90877716
1-[(5R)-5-ethyl-2-hydroxyoxolan-3-yl]ethyl benzoate
CID 134391463
butan-2-ol;4-ethyl-6-methyl-2-phenyl-1,3-dioxane
CID 91399868
benzoyl benzenecarboperoxoate;butyl 2-methylprop-2-enoate
CID 21486215
propyl acetate;propyl benzoate
CID 123140515
1-(2-methylprop-2-enoylamino)propan-2-yl benzoate
CID 152756749
[(2S)-1-[(1S,5R)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]propan-2-yl] benzoate
CID 92858858
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(4-butan-2-yl-1,3-dioxolan-2-yl)methyl benzoate;(4-ethyl-1,3-dioxolan-2-yl)methyl benzoate
CID 91069954
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381

Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The IUPAC name of 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane (CID 123334010) is 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane.
What is the SMILES notation for 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The canonical SMILES for 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane is C=C(C)C(=O)OCCOC(C)=O.CCC(C)O.CCC(C)OC(=O)c1ccccc1.CCC(C)OC(C)=O.CCCC1OC(C)CC(CC)O1.O=C=O.
What is the InChIKey of 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
The InChIKey is UWNSDRVAEDROHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C10H20O2.C8H12O4.C6H12O2.C4H10O.CO2/c1-3-9(2)13-11(12)10-7-5-4-6-8-10;1-4-6-10-11-8(3)7-9(5-2)12-10;1-6(2)8(10)12-5-4-11-7(3)9;1-4-5(2)8-6(3)7;1-3-4(2)5;2-1-3/h4-9H,3H2,1-2H3;8-10H,4-7H2,1-3H3;1,4-5H2,2-3H3;5H,4H2,1-3H3;4-5H,3H2,1-2H3;.
What are the key properties of 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane?
2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane has a molecular weight of 756.97 g/mol, XLogP of 7.57, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 2-methylprop-2-enoate;butan-2-ol;butan-2-yl acetate;butan-2-yl benzoate;carbon dioxide;4-ethyl-6-methyl-2-propyl-1,3-dioxane is sourced from PubChem (CID 123334010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).