sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate

C20H33NaO8 — CID 18724951

IUPACsodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate
SMILESCCC(CC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)C(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C20H34O8.Na/c1-7-13(15(21)22)11-14(16(23)24)12-20(5,6)18(26)28-10-9-27-17(25)19(3,4)8-2;/h13-14H,7-12H2,1-6H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyCMIRLLYGNLTGNC-UHFFFAOYSA-M
MW424.47 g/mol
LogP-1.20
Rot. Bonds13

About sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate

sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate (PubChem CID 18724951) has the molecular formula C20H33NaO8 and a molecular weight of 424.47 g/mol. Its IUPAC name is sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate.

Molecular Properties

Compound Namesodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate
PubChem CID18724951
Molecular FormulaC20H33NaO8
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Namesodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate
SMILESCCC(CC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)C(=O)[O-])C(=O)O.[Na+]
InChIInChI=1S/C20H34O8.Na/c1-7-13(15(21)22)11-14(16(23)24)12-20(5,6)18(26)28-10-9-27-17(25)19(3,4)8-2;/h13-14H,7-12H2,1-6H3,(H,21,22)(H,23,24);/q;+1/p-1
InChIKeyCMIRLLYGNLTGNC-UHFFFAOYSA-M
XLogP-1.20
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 5-1.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate?
The IUPAC name of sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate (CID 18724951) is sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate.
What is the SMILES notation for sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate?
The canonical SMILES for sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate is CCC(CC(CC(C)(C)C(=O)OCCOC(=O)C(C)(C)CC)C(=O)[O-])C(=O)O.[Na+].
What is the InChIKey of sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate?
The InChIKey is CMIRLLYGNLTGNC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H34O8.Na/c1-7-13(15(21)22)11-14(16(23)24)12-20(5,6)18(26)28-10-9-27-17(25)19(3,4)8-2;/h13-14H,7-12H2,1-6H3,(H,21,22)(H,23,24);/q;+1/p-1.
What are the key properties of sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate?
sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate has a molecular weight of 424.47 g/mol, XLogP of -1.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-carboxy-2-[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-2,2-dimethyl-3-oxopropyl]hexanoate is sourced from PubChem (CID 18724951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).