(4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate

C75H103F3O17 — CID 158391612

IUPAC(4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCC(F)(F)F.C=C1CC2(CCC(O)CC2)OC1=O.C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H24O2.C12H14O4.C11H18O2.C10H14O3.C10H16O2.C10H10O2.C6H7F3O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-7-6-10(13-9(7)12)4-2-8(11)3-5-10;1-8(2)9(11)12-10(3)6-4-5-7-10;1-3-9-4-6-10(7-5-9)12-8(2)11;1-4(2)5(10)11-3-6(7,8)9/h11-14H,2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3;8,11H,1-6H2;1,4-7H2,2-3H3;3-7H,1H2,2H3;1,3H2,2H3
InChIKeyGXALNMCUNBAGRH-UHFFFAOYSA-N
MW1333.63 g/mol
LogP15.12
Rot. Bonds14

About (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate

(4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate (PubChem CID 158391612) has the molecular formula C75H103F3O17 and a molecular weight of 1333.63 g/mol. Its IUPAC name is (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate
PubChem CID158391612
Molecular FormulaC75H103F3O17
Molecular Weight1333.63 g/mol
Exact Mass1332.71
IUPAC Name(4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCC(F)(F)F.C=C1CC2(CCC(O)CC2)OC1=O.C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H24O2.C12H14O4.C11H18O2.C10H14O3.C10H16O2.C10H10O2.C6H7F3O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-7-6-10(13-9(7)12)4-2-8(11)3-5-10;1-8(2)9(11)12-10(3)6-4-5-7-10;1-3-9-4-6-10(7-5-9)12-8(2)11;1-4(2)5(10)11-3-6(7,8)9/h11-14H,2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3;8,11H,1-6H2;1,4-7H2,2-3H3;3-7H,1H2,2H3;1,3H2,2H3
InChIKeyGXALNMCUNBAGRH-UHFFFAOYSA-N
XLogP15.12
TPSA230.63 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.63
LogP ≤ 515.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The IUPAC name of (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate (CID 158391612) is (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate.
What is the SMILES notation for (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The canonical SMILES for (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C)CCCC1.C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.C=C(C)C(=O)OC1(CC)CCCC1.C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OCC(F)(F)F.C=C1CC2(CCC(O)CC2)OC1=O.C=Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
The InChIKey is GXALNMCUNBAGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O2.C12H14O4.C11H18O2.C10H14O3.C10H16O2.C10H10O2.C6H7F3O2/c1-4-16(18-15(17)10(2)3)13-6-11-5-12(8-13)9-14(16)7-11;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-4-11(7-5-6-8-11)13-10(12)9(2)3;1-7-6-10(13-9(7)12)4-2-8(11)3-5-10;1-8(2)9(11)12-10(3)6-4-5-7-10;1-3-9-4-6-10(7-5-9)12-8(2)11;1-4(2)5(10)11-3-6(7,8)9/h11-14H,2,4-9H2,1,3H3;6-10H,1,3-4H2,2H3;2,4-8H2,1,3H3;8,11H,1-6H2;1,4-7H2,2-3H3;3-7H,1H2,2H3;1,3H2,2H3.
What are the key properties of (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate?
(4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate has a molecular weight of 1333.63 g/mol, XLogP of 15.12, 14 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl) acetate;(2-ethyl-2-adamantyl) 2-methylprop-2-enoate;(1-ethylcyclopentyl) 2-methylprop-2-enoate;8-hydroxy-3-methylidene-1-oxaspiro[4.5]decan-2-one;(1-methylcyclopentyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;2,2,2-trifluoroethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158391612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).