sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate

C31H57NaO9 — CID 163990890

IUPACsodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)CC.CCC(C)(C)C(=O)[O-].CCCCC(CC)COC(=O)C(C)CC.[Na+]
InChIInChI=1S/C13H26O2.C12H20O5.C6H12O2.Na/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-4-6(2,3)5(7)8;/h11-12H,5-10H2,1-4H3;9-10,13H,2,5-7H2,1,3-4H3;4H2,1-3H3,(H,7,8);/q;;;+1/p-1
InChIKeyGJENZHBKFAISPZ-UHFFFAOYSA-M
MW596.78 g/mol
LogP2.02
Rot. Bonds17

About sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate

sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate (PubChem CID 163990890) has the molecular formula C31H57NaO9 and a molecular weight of 596.78 g/mol. Its IUPAC name is sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate.

Molecular Properties

Compound Namesodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate
PubChem CID163990890
Molecular FormulaC31H57NaO9
Molecular Weight596.78 g/mol
Exact Mass596.39
IUPAC Namesodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(C)CC.CCC(C)(C)C(=O)[O-].CCCCC(CC)COC(=O)C(C)CC.[Na+]
InChIInChI=1S/C13H26O2.C12H20O5.C6H12O2.Na/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-4-6(2,3)5(7)8;/h11-12H,5-10H2,1-4H3;9-10,13H,2,5-7H2,1,3-4H3;4H2,1-3H3,(H,7,8);/q;;;+1/p-1
InChIKeyGJENZHBKFAISPZ-UHFFFAOYSA-M
XLogP2.02
TPSA139.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.78
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate with MolForge

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
2-ethylhexyl 2-methylbutanoate
CID 3023949
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 139671212
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
2-ethylhexyl (2Z)-3,3-dimethyl-2-(2-methylprop-2-enoyloxymethylidene)butanoate
CID 141004678
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
tributyl-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxopropyl]phosphanium acetate
CID 10896068
2-hexadecyldocosyl 2-methylprop-2-enoate
CID 140764286
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070
2-heptylundecyl 2-methylprop-2-enoate
CID 90816570
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate?
The IUPAC name of sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate (CID 163990890) is sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate.
What is the SMILES notation for sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate?
The canonical SMILES for sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate is C=C(C)C(=O)OCC(O)COC(=O)C(C)CC.CCC(C)(C)C(=O)[O-].CCCCC(CC)COC(=O)C(C)CC.[Na+].
What is the InChIKey of sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate?
The InChIKey is GJENZHBKFAISPZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H26O2.C12H20O5.C6H12O2.Na/c1-5-8-9-12(7-3)10-15-13(14)11(4)6-2;1-5-9(4)12(15)17-7-10(13)6-16-11(14)8(2)3;1-4-6(2,3)5(7)8;/h11-12H,5-10H2,1-4H3;9-10,13H,2,5-7H2,1,3-4H3;4H2,1-3H3,(H,7,8);/q;;;+1/p-1.
What are the key properties of sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate?
sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate has a molecular weight of 596.78 g/mol, XLogP of 2.02, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-dimethylbutanoate;2-ethylhexyl 2-methylbutanoate;[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-methylbutanoate is sourced from PubChem (CID 163990890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).