disodium;2,2-bis(2-ethylhexyl)decanedioate

C26H48Na2O4 — CID 129218641

IUPACdisodium;2,2-bis(2-ethylhexyl)decanedioate
SMILESCCCCC(CC)CC(CCCCCCCC(=O)[O-])(CC(CC)CCCC)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H50O4.2Na/c1-5-9-16-22(7-3)20-26(25(29)30,21-23(8-4)17-10-6-2)19-15-13-11-12-14-18-24(27)28;;/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30);;/q;2*+1/p-2
InChIKeyXYLAJACWWIETSL-UHFFFAOYSA-L
MW470.65 g/mol
LogP-0.58
Rot. Bonds21

About disodium;2,2-bis(2-ethylhexyl)decanedioate

disodium;2,2-bis(2-ethylhexyl)decanedioate (PubChem CID 129218641) has the molecular formula C26H48Na2O4 and a molecular weight of 470.65 g/mol. Its IUPAC name is disodium;2,2-bis(2-ethylhexyl)decanedioate.

Molecular Properties

Compound Namedisodium;2,2-bis(2-ethylhexyl)decanedioate
PubChem CID129218641
Molecular FormulaC26H48Na2O4
Molecular Weight470.65 g/mol
Exact Mass470.33
IUPAC Namedisodium;2,2-bis(2-ethylhexyl)decanedioate
SMILESCCCCC(CC)CC(CCCCCCCC(=O)[O-])(CC(CC)CCCC)C(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C26H50O4.2Na/c1-5-9-16-22(7-3)20-26(25(29)30,21-23(8-4)17-10-6-2)19-15-13-11-12-14-18-24(27)28;;/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30);;/q;2*+1/p-2
InChIKeyXYLAJACWWIETSL-UHFFFAOYSA-L
XLogP-0.58
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(2-ethylhexyl)icosanedioic acid
CID 87117283
sodium 9-ethyloctadecanoate
CID 23382374
sodium hentriacontanoate
CID 139987799
calcium;hexadecanoate;octadecanoate
CID 22065418
gold(1+);octadecanoate
CID 23509280
hexakis(hexadecanoate);molybdenum
CID 173268111
sodium heptadecanoate
CID 23663632
tetrakis(decanoate);osmium(4+)
CID 162078983
sodium pentadecanoate
CID 23663638
bis(2-ethylhexyl)tin(2+);2,2-dibenzylhexanedioate
CID 21188288
sodium 6-propylnonanoate
CID 139616672
bismuth;zinc;bis(7,7-dimethyloctanoate);tris(2-ethylhexanoate)
CID 173076420

Frequently Asked Questions

What is the IUPAC name of disodium;2,2-bis(2-ethylhexyl)decanedioate?
The IUPAC name of disodium;2,2-bis(2-ethylhexyl)decanedioate (CID 129218641) is disodium;2,2-bis(2-ethylhexyl)decanedioate.
What is the SMILES notation for disodium;2,2-bis(2-ethylhexyl)decanedioate?
The canonical SMILES for disodium;2,2-bis(2-ethylhexyl)decanedioate is CCCCC(CC)CC(CCCCCCCC(=O)[O-])(CC(CC)CCCC)C(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2,2-bis(2-ethylhexyl)decanedioate?
The InChIKey is XYLAJACWWIETSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H50O4.2Na/c1-5-9-16-22(7-3)20-26(25(29)30,21-23(8-4)17-10-6-2)19-15-13-11-12-14-18-24(27)28;;/h22-23H,5-21H2,1-4H3,(H,27,28)(H,29,30);;/q;2*+1/p-2.
What are the key properties of disodium;2,2-bis(2-ethylhexyl)decanedioate?
disodium;2,2-bis(2-ethylhexyl)decanedioate has a molecular weight of 470.65 g/mol, XLogP of -0.58, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2,2-bis(2-ethylhexyl)decanedioate is sourced from PubChem (CID 129218641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).