sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate

C25H45NaO8 — CID 161045438

IUPACsodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C12H20O4.C7H14O2.C6H12O2.Na/c1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;/h2,6-8H2,1,3-5H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);/q;;;+1/p-1
InChIKeyUBLBXCKERFSDCP-UHFFFAOYSA-M
MW496.62 g/mol
LogP0.86
Rot. Bonds10

About sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate

sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate (PubChem CID 161045438) has the molecular formula C25H45NaO8 and a molecular weight of 496.62 g/mol. Its IUPAC name is sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namesodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
PubChem CID161045438
Molecular FormulaC25H45NaO8
Molecular Weight496.62 g/mol
Exact Mass496.30
IUPAC Namesodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)[O-].[Na+]
InChIInChI=1S/C12H20O4.C7H14O2.C6H12O2.Na/c1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;/h2,6-8H2,1,3-5H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);/q;;;+1/p-1
InChIKeyUBLBXCKERFSDCP-UHFFFAOYSA-M
XLogP0.86
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2,2-dimethylbutanoate
CID 161211037
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
butyl 2,2-dimethylbutanoate;2-(2,2-dimethylbutanoyloxy)ethyl 2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;bromide
CID 159358971
[2-hydroxy-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate
CID 59078170
methyl 2,2-dimethyl-3-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-2-oxoethyl]sulfanylpropanoate
CID 59117330
methyl 2-methylprop-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 3080735
methane;methyl 2,2-dimethylbutanoate
CID 161256043
2-(2-methylprop-2-enoyloxy)ethyl 2-chloro-2-methylpropanoate
CID 20815885
bis[2-(2,2-dimethylbutanoyloxy)ethyl] butanedioate;bis[2-(2,2-dimethylbutanoyloxy)ethyl] 3,3-difluoropentanedioate;4-O-[2-(2,2-dimethylbutanoyloxy)ethyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;methane;bis(2-(3,3,3-trifluoropropanoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158595260
2,2-dimethylbutane-1,1-diol;2-methylbutanenitrile;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate
CID 91307682
2-(2-methylprop-2-enylperoxy)ethyl 2,2-dimethylbutanoate
CID 20815860

Frequently Asked Questions

What is the IUPAC name of sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The IUPAC name of sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate (CID 161045438) is sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate is C=C(C)C(=O)OCCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OC.CCC(C)(C)C(=O)[O-].[Na+].
What is the InChIKey of sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
The InChIKey is UBLBXCKERFSDCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H20O4.C7H14O2.C6H12O2.Na/c1-6-12(4,5)11(14)16-8-7-15-10(13)9(2)3;1-5-7(2,3)6(8)9-4;1-4-6(2,3)5(7)8;/h2,6-8H2,1,3-5H3;5H2,1-4H3;4H2,1-3H3,(H,7,8);/q;;;+1/p-1.
What are the key properties of sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate?
sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate has a molecular weight of 496.62 g/mol, XLogP of 0.86, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2,2-dimethylbutanoate;methyl 2,2-dimethylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 161045438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).