butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

C40H58O12 — CID 173343443

IUPACbutyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCC.C=C(CC=Cc1ccccc1)C(=O)OC.C=C(O)C(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C13H14O2.C8H14O2.C7H10O3.C7H12O2.C5H8O3/c1-11(13(14)15-2)7-6-10-12-8-4-3-5-9-12;1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3-8-5(7)4(2)6/h3-6,8-10H,1,7H2,2H3;2,4-6H2,1,3H3;6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;6H,2-3H2,1H3
InChIKeyILBKAVXKZQPRQV-UHFFFAOYSA-N
MW730.89 g/mol
LogP7.37
Rot. Bonds17

About butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate

butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 173343443) has the molecular formula C40H58O12 and a molecular weight of 730.89 g/mol. Its IUPAC name is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID173343443
Molecular FormulaC40H58O12
Molecular Weight730.89 g/mol
Exact Mass730.39
IUPAC Namebutyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCC.C=C(CC=Cc1ccccc1)C(=O)OC.C=C(O)C(=O)OCC.C=CC(=O)OCCCC
InChIInChI=1S/C13H14O2.C8H14O2.C7H10O3.C7H12O2.C5H8O3/c1-11(13(14)15-2)7-6-10-12-8-4-3-5-9-12;1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3-8-5(7)4(2)6/h3-6,8-10H,1,7H2,2H3;2,4-6H2,1,3H3;6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;6H,2-3H2,1H3
InChIKeyILBKAVXKZQPRQV-UHFFFAOYSA-N
XLogP7.37
TPSA164.26 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500730.89
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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 butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87766071
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 6454134
butyl prop-2-enoate;2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87732224
butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl prop-2-enoate
CID 88777427
butyl 2-methylprop-2-enoate;ethene;oxiran-2-ylmethyl prop-2-enoate
CID 135308468
ethyl 5-hydroxy-2-methylidenepentanoate;hexyl 2-methylidenebutanoate;methyl 2-methylidene-5-phenylpent-4-enoate;prop-2-enoic acid
CID 69023467
butyl prop-2-enoate;2-isocyanatoethyl 2-methylidene-5-phenylpent-4-enoate
CID 88730079
butyl prop-2-enoate;ethenyl(trimethyl)silane;methyl 2-methylprop-2-enoate;styrene
CID 174489864
methyl 2-methylidene-5-phenylpent-4-enoate;methyl 2-methylprop-2-enoate
CID 66766714
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl cyclopentene-1-carboxylate
CID 87636104
2-hydroxyethyl prop-2-enoate;2-methyl-N-(2-methylphenyl)sulfonylprop-2-enamide;methyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158724809
octadecyl 2-methylidene-5-phenylpent-4-enoate
CID 70031046

Frequently Asked Questions

What is the IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 173343443) is butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.C=C(C)C(=O)OCCCC.C=C(CC=Cc1ccccc1)C(=O)OC.C=C(O)C(=O)OCC.C=CC(=O)OCCCC.
What is the InChIKey of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is ILBKAVXKZQPRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2.C8H14O2.C7H10O3.C7H12O2.C5H8O3/c1-11(13(14)15-2)7-6-10-12-8-4-3-5-9-12;1-4-5-6-10-8(9)7(2)3;1-5(2)7(8)10-4-6-3-9-6;1-3-5-6-9-7(8)4-2;1-3-8-5(7)4(2)6/h3-6,8-10H,1,7H2,2H3;2,4-6H2,1,3H3;6H,1,3-4H2,2H3;4H,2-3,5-6H2,1H3;6H,2-3H2,1H3.
What are the key properties of butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate?
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 730.89 g/mol, XLogP of 7.37, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-methylprop-2-enoate;butyl prop-2-enoate;ethyl 2-hydroxyprop-2-enoate;methyl 2-methylidene-5-phenylpent-4-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 173343443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).