butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid

C30H47BrO15 — CID 158934273

IUPACbutyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCCCC.COC(=O)C(C)CC(Br)C(=O)OC.COC(=O)C(C)CC(OC(=O)C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O7.C8H13BrO4.C7H12O2.C4H6O2/c1-6(9(13)16-3)5-8(11(15)17-4)18-10(14)7(2)12;1-5(7(10)12-2)4-6(9)8(11)13-3;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h6,8H,5H2,1-4H3;5-6H,4H2,1-3H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6)
InChIKeyJJLMLXJUQXFLDB-UHFFFAOYSA-N
MW727.59 g/mol
LogP3.14
Rot. Bonds15

About butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid

butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid (PubChem CID 158934273) has the molecular formula C30H47BrO15 and a molecular weight of 727.59 g/mol. Its IUPAC name is butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namebutyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid
PubChem CID158934273
Molecular FormulaC30H47BrO15
Molecular Weight727.59 g/mol
Exact Mass726.21
IUPAC Namebutyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=CC(=O)OCCCC.COC(=O)C(C)CC(Br)C(=O)OC.COC(=O)C(C)CC(OC(=O)C(C)=O)C(=O)OC
InChIInChI=1S/C11H16O7.C8H13BrO4.C7H12O2.C4H6O2/c1-6(9(13)16-3)5-8(11(15)17-4)18-10(14)7(2)12;1-5(7(10)12-2)4-6(9)8(11)13-3;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h6,8H,5H2,1-4H3;5-6H,4H2,1-3H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6)
InChIKeyJJLMLXJUQXFLDB-UHFFFAOYSA-N
XLogP3.14
TPSA212.17 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.59
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid 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

dimethyl 2-methyl-4-prop-2-enoyloxypentanedioate;methane;4-methoxycarbonyl-2-methylhexanoic acid;2-methylprop-2-enoic acid
CID 161063471
butyl 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
butyl prop-2-enoate;ethenyl acetate;2-methylprop-2-enoic acid
CID 159202277
butyl prop-2-enoate;2-hydroxypropyl 2-methylprop-2-enoate
CID 172788583
acetic acid;butyl prop-2-enoate;prop-2-enoic acid
CID 159700661
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;octyl 2-methylprop-2-enoate
CID 158889413
butyl 2-methylprop-2-enoate;octadecyl prop-2-enoate
CID 87991734
butyl prop-2-enoate;ethyl prop-2-enoate;2-hydroxyprop-2-enoic acid
CID 87530840
butyl 2-methylprop-2-enoate;6-methylheptyl prop-2-enoate
CID 175726078
butyl prop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate
CID 23051015
sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 158323220
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195

Frequently Asked Questions

What is the IUPAC name of butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid?
The IUPAC name of butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid (CID 158934273) is butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid.
What is the SMILES notation for butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid?
The canonical SMILES for butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=CC(=O)OCCCC.COC(=O)C(C)CC(Br)C(=O)OC.COC(=O)C(C)CC(OC(=O)C(C)=O)C(=O)OC.
What is the InChIKey of butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid?
The InChIKey is JJLMLXJUQXFLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O7.C8H13BrO4.C7H12O2.C4H6O2/c1-6(9(13)16-3)5-8(11(15)17-4)18-10(14)7(2)12;1-5(7(10)12-2)4-6(9)8(11)13-3;1-3-5-6-9-7(8)4-2;1-3(2)4(5)6/h6,8H,5H2,1-4H3;5-6H,4H2,1-3H3;4H,2-3,5-6H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid?
butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid has a molecular weight of 727.59 g/mol, XLogP of 3.14, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for butyl prop-2-enoate;dimethyl 2-bromo-4-methylpentanedioate;dimethyl 2-methyl-4-(2-oxopropanoyloxy)pentanedioate;2-methylprop-2-enoic acid is sourced from PubChem (CID 158934273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).