sodium;1-decoxydecane;acetate

C22H45NaO3 — CID 154928791

IUPACsodium;1-decoxydecane;acetate
SMILESCC(=O)[O-].CCCCCCCCCCOCCCCCCCCCC.[Na+]
InChIInChI=1S/C20H42O.C2H4O2.Na/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2(3)4;/h3-20H2,1-2H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyDUHBLORZGUSYHN-UHFFFAOYSA-M
MW380.59 g/mol
LogP3.04
Rot. Bonds18

About sodium;1-decoxydecane;acetate

sodium;1-decoxydecane;acetate (PubChem CID 154928791) has the molecular formula C22H45NaO3 and a molecular weight of 380.59 g/mol. Its IUPAC name is sodium;1-decoxydecane;acetate.

Molecular Properties

Compound Namesodium;1-decoxydecane;acetate
PubChem CID154928791
Molecular FormulaC22H45NaO3
Molecular Weight380.59 g/mol
Exact Mass380.33
IUPAC Namesodium;1-decoxydecane;acetate
SMILESCC(=O)[O-].CCCCCCCCCCOCCCCCCCCCC.[Na+]
InChIInChI=1S/C20H42O.C2H4O2.Na/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2(3)4;/h3-20H2,1-2H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyDUHBLORZGUSYHN-UHFFFAOYSA-M
XLogP3.04
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.59
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
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
sodium;acetic acid;hydride;1-tridecoxytridecane
CID 173362445
11-butoxyundecanoate
CID 7614560
7-hexoxyheptan-2-one
CID 122428493
4-nonoxybutan-2-one
CID 175477614
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766

Frequently Asked Questions

What is the IUPAC name of sodium;1-decoxydecane;acetate?
The IUPAC name of sodium;1-decoxydecane;acetate (CID 154928791) is sodium;1-decoxydecane;acetate.
What is the SMILES notation for sodium;1-decoxydecane;acetate?
The canonical SMILES for sodium;1-decoxydecane;acetate is CC(=O)[O-].CCCCCCCCCCOCCCCCCCCCC.[Na+].
What is the InChIKey of sodium;1-decoxydecane;acetate?
The InChIKey is DUHBLORZGUSYHN-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H42O.C2H4O2.Na/c1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-2(3)4;/h3-20H2,1-2H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;1-decoxydecane;acetate?
sodium;1-decoxydecane;acetate has a molecular weight of 380.59 g/mol, XLogP of 3.04, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1-decoxydecane;acetate is sourced from PubChem (CID 154928791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).