disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate

C31H60Na2O6 — CID 163671974

IUPACdisodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate
SMILESCCCCCCCC(CCCCCC)COCC(=O)[O-].CCCCCCCCCCCCOCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H34O3.C14H28O3.2Na/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)14-20-15-17(18)19;1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16;;/h16H,3-15H2,1-2H3,(H,18,19);2-13H2,1H3,(H,15,16);;/q;;2*+1/p-2
InChIKeyNDBZDFXHNURYKN-UHFFFAOYSA-L
MW574.80 g/mol
LogP0.38
Rot. Bonds28

About disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate

disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate (PubChem CID 163671974) has the molecular formula C31H60Na2O6 and a molecular weight of 574.80 g/mol. Its IUPAC name is disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate.

Molecular Properties

Compound Namedisodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate
PubChem CID163671974
Molecular FormulaC31H60Na2O6
Molecular Weight574.80 g/mol
Exact Mass574.42
IUPAC Namedisodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate
SMILESCCCCCCCC(CCCCCC)COCC(=O)[O-].CCCCCCCCCCCCOCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C17H34O3.C14H28O3.2Na/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)14-20-15-17(18)19;1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16;;/h16H,3-15H2,1-2H3,(H,18,19);2-13H2,1H3,(H,15,16);;/q;;2*+1/p-2
InChIKeyNDBZDFXHNURYKN-UHFFFAOYSA-L
XLogP0.38
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.80
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-(2-octadecoxyethoxy)acetate
CID 23688971
sodium 2-(2-hexadecoxyethoxy)acetate
CID 23688956
sodium 2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hexadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 101104500
9-(tetradecoxymethyl)nonadecane
CID 142746550
6-(heptoxymethyl)tridecane
CID 87840359
7-(nonoxymethyl)pentadecane
CID 86224814
10-(butoxymethyl)henicosane
CID 87840055
sodium;1-decoxydecane;acetate
CID 154928791
6-(2-butyloctoxy)hexanamide
CID 175423769
trisodium;7-(2-hexyldecoxymethyl)pentadecane;phosphate
CID 172746408
decane;ethane;1-(2-ethyloctoxy)tetradecane
CID 155743358
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483

Frequently Asked Questions

What is the IUPAC name of disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate?
The IUPAC name of disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate (CID 163671974) is disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate.
What is the SMILES notation for disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate?
The canonical SMILES for disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate is CCCCCCCC(CCCCCC)COCC(=O)[O-].CCCCCCCCCCCCOCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate?
The InChIKey is NDBZDFXHNURYKN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H34O3.C14H28O3.2Na/c1-3-5-7-9-11-13-16(12-10-8-6-4-2)14-20-15-17(18)19;1-2-3-4-5-6-7-8-9-10-11-12-17-13-14(15)16;;/h16H,3-15H2,1-2H3,(H,18,19);2-13H2,1H3,(H,15,16);;/q;;2*+1/p-2.
What are the key properties of disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate?
disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate has a molecular weight of 574.80 g/mol, XLogP of 0.38, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-dodecoxyacetate;2-(2-hexylnonoxy)acetate is sourced from PubChem (CID 163671974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).