sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate

C28H41NaO11 — CID 91932556

IUPACsodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.C=C(C)C(=O)OCCO.C=C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H26O6.C6H10O3.C4H6O2.Na/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6;/h2,4,6,8-11H2,1,3,5,7H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6);/q;;;+1/p-1
InChIKeyNLAIHECABDOZBR-UHFFFAOYSA-M
MW576.62 g/mol
LogP-0.84
Rot. Bonds14

About sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate

sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate (PubChem CID 91932556) has the molecular formula C28H41NaO11 and a molecular weight of 576.62 g/mol. Its IUPAC name is sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate.

Molecular Properties

Compound Namesodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate
PubChem CID91932556
Molecular FormulaC28H41NaO11
Molecular Weight576.62 g/mol
Exact Mass576.25
IUPAC Namesodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.C=C(C)C(=O)OCCO.C=C(C)C(=O)[O-].[Na+]
InChIInChI=1S/C18H26O6.C6H10O3.C4H6O2.Na/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6;/h2,4,6,8-11H2,1,3,5,7H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6);/q;;;+1/p-1
InChIKeyNLAIHECABDOZBR-UHFFFAOYSA-M
XLogP-0.84
TPSA165.56 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.62
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate 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

2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174897902
ethane-1,2-diol;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 155101057
2-hydroxyethyl 2-methylprop-2-enoate;2-methylpropan-2-ol
CID 161086625
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-methylprop-2-enenitrile
CID 87662194
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
[2-(hydroxymethyl)-2-(methoxymethyl)butyl] 2-methylprop-2-enoate
CID 87795028
2-hydroxyethyl 2-methylprop-2-enoate;phosphorous acid
CID 162067648
2-hydroxyethyl 2-methylprop-2-enoate;propane-1,1-diol
CID 174925229
2-hydroxyethyl 2-methylprop-2-enoate;octakis(prop-1-ene)
CID 173395322
2-hydroxyethyl 2-methylprop-2-enoate;nonakis(methyl 2-methylprop-2-enoate)
CID 173405157
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
2-[2-[2-(2-hydroxyethoxymethyl)-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethoxymethyl]butoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 153289555

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
The IUPAC name of sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate (CID 91932556) is sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate.
What is the SMILES notation for sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
The canonical SMILES for sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate is C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C.C=C(C)C(=O)OCCO.C=C(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
The InChIKey is NLAIHECABDOZBR-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H26O6.C6H10O3.C4H6O2.Na/c1-8-18(9-22-15(19)12(2)3,10-23-16(20)13(4)5)11-24-17(21)14(6)7;1-5(2)6(8)9-4-3-7;1-3(2)4(5)6;/h2,4,6,8-11H2,1,3,5,7H3;7H,1,3-4H2,2H3;1H2,2H3,(H,5,6);/q;;;+1/p-1.
What are the key properties of sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate?
sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate has a molecular weight of 576.62 g/mol, XLogP of -0.84, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-hydroxyethyl 2-methylprop-2-enoate;2-methylprop-2-enoate is sourced from PubChem (CID 91932556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).