(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate

C57H98O17 — CID 165000927

IUPAC(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)OCC1CO1.CCC1(COC(=O)C(C)(C)CC)COC1
InChIInChI=1S/C13H22O3.C12H20O4.C12H22O3.C11H18O4.C9H16O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-4-9(2,3)8(10)12-6-7-5-11-7/h9-11H,4-8H2,1-3H3;2,6-8H2,1,3-5H3;5-9H2,1-4H3;5H,1,6-8H2,2-4H3;7H,4-6H2,1-3H3
InChIKeyIFXXCUALOYIKLO-UHFFFAOYSA-N
MW1055.39 g/mol
LogP10.07
Rot. Bonds25

About (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate

(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate (PubChem CID 165000927) has the molecular formula C57H98O17 and a molecular weight of 1055.39 g/mol. Its IUPAC name is (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
PubChem CID165000927
Molecular FormulaC57H98O17
Molecular Weight1055.39 g/mol
Exact Mass1054.68
IUPAC Name(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)OCC1CO1.CCC1(COC(=O)C(C)(C)CC)COC1
InChIInChI=1S/C13H22O3.C12H20O4.C12H22O3.C11H18O4.C9H16O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-4-9(2,3)8(10)12-6-7-5-11-7/h9-11H,4-8H2,1-3H3;2,6-8H2,1,3-5H3;5-9H2,1-4H3;5H,1,6-8H2,2-4H3;7H,4-6H2,1-3H3
InChIKeyIFXXCUALOYIKLO-UHFFFAOYSA-N
XLogP10.07
TPSA218.39 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.39
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate 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

(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;(3-ethyloxetan-3-yl)methyl 2-methylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylbutanoate
CID 162059051
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159462145
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methylprop-2-enoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl prop-2-enoate
CID 160642606
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
boranuide;bis(2-(dimethylamino)ethyl 2,2-dimethylbutanoate);2-(dimethylamino)ethyl 2-methylprop-2-enoate;(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 163573307
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
[5-ethyl-2-(2-methyl-1-prop-2-enoyloxypropan-2-yl)-1,3-dioxan-5-yl]methyl 2-methylprop-2-enoate
CID 139783066
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
methoxyethene;2-(methoxymethyl)-2-methyloxirane;3-(methoxymethyl)-7-oxabicyclo[4.1.0]heptane;2-(methoxymethyl)oxirane;3-methoxyprop-1-ene;bis(methyl 2-methylprop-2-enoate);2-methyloxirane;methyl prop-2-enoate;pent-1-en-3-one;2,2,3-trimethyloxirane
CID 158933263
2-[2-[(3-ethyloxetan-3-yl)methoxy]-2-oxoethoxy]ethyl prop-2-enoate
CID 139951419

Frequently Asked Questions

What is the IUPAC name of (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
The IUPAC name of (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate (CID 165000927) is (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate.
What is the SMILES notation for (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
The canonical SMILES for (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate is C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.C=CC(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CCC2OC2C1.CCC(C)(C)C(=O)OCC1CO1.CCC1(COC(=O)C(C)(C)CC)COC1.
What is the InChIKey of (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
The InChIKey is IFXXCUALOYIKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3.C12H20O4.C12H22O3.C11H18O4.C9H16O3/c1-4-13(2,3)12(14)15-8-9-5-6-10-11(7-9)16-10;1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-11(3,4)10(13)15-9-12(6-2)7-14-8-12;1-5-9(12)14-7-8-15-10(13)11(3,4)6-2;1-4-9(2,3)8(10)12-6-7-5-11-7/h9-11H,4-8H2,1-3H3;2,6-8H2,1,3-5H3;5-9H2,1-4H3;5H,1,6-8H2,2-4H3;7H,4-6H2,1-3H3.
What are the key properties of (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate?
(3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate has a molecular weight of 1055.39 g/mol, XLogP of 10.07, 25 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyloxetan-3-yl)methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,2-dimethylbutanoate;oxiran-2-ylmethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 165000927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).