sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

C28H51NaO10S — CID 158323220

IUPACsodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCCCC.CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.C7H12O2.C5H8O2.C4H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6;/h2-12H2,1H3,(H,13,14,15);4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6);/q;;;;+1/p-1
InChIKeyFKLFKINPNUNTKO-UHFFFAOYSA-M
MW602.76 g/mol
LogP3.29
Rot. Bonds18

About sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid

sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (PubChem CID 158323220) has the molecular formula C28H51NaO10S and a molecular weight of 602.76 g/mol. Its IUPAC name is sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namesodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
PubChem CID158323220
Molecular FormulaC28H51NaO10S
Molecular Weight602.76 g/mol
Exact Mass602.31
IUPAC Namesodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCCCC.CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+]
InChIInChI=1S/C12H26O4S.C7H12O2.C5H8O2.C4H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6;/h2-12H2,1H3,(H,13,14,15);4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6);/q;;;;+1/p-1
InChIKeyFKLFKINPNUNTKO-UHFFFAOYSA-M
XLogP3.29
TPSA156.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.76
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;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

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 2-methylprop-2-enoate;butyl prop-2-enoate;2-methylprop-2-enoic acid;prop-2-enoic acid
CID 161441199
decyl prop-2-enoate;dodecyl prop-2-enoate;nonacosyl 2-methylprop-2-enoate;nonyl prop-2-enoate;octacosyl 2-methylprop-2-enoate;triacontyl 2-methylprop-2-enoate;undecyl prop-2-enoate
CID 158639782
octadecyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 157275770
sodium;prop-2-enamide;tetratriacontyl sulfate
CID 161158212
butyl prop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid;prop-2-enamide;styrene
CID 160851195
docosyl prop-2-enoate;methyl prop-2-enoate;prop-2-enoic acid
CID 170852340
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
octyl prop-2-enoate;prop-2-enoic acid
CID 87340168
2-hydroxyethyl prop-2-enoate;tridecyl 2-methylprop-2-enoate
CID 87841957
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The IUPAC name of sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid (CID 158323220) is sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid.
What is the SMILES notation for sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The canonical SMILES for sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is C=C(C)C(=O)O.C=C(C)C(=O)OC.C=CC(=O)OCCCC.CCCCCCCCCCCCOS(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
The InChIKey is FKLFKINPNUNTKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O4S.C7H12O2.C5H8O2.C4H6O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15;1-3-5-6-9-7(8)4-2;1-4(2)5(6)7-3;1-3(2)4(5)6;/h2-12H2,1H3,(H,13,14,15);4H,2-3,5-6H2,1H3;1H2,2-3H3;1H2,2H3,(H,5,6);/q;;;;+1/p-1.
What are the key properties of sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid?
sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid has a molecular weight of 602.76 g/mol, XLogP of 3.29, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;butyl prop-2-enoate;dodecyl sulfate;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid is sourced from PubChem (CID 158323220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).