sodium;octan-1-ol;acetate

C10H21NaO3 — CID 175533805

IUPACsodium;octan-1-ol;acetate
SMILESCC(=O)[O-].CCCCCCCCO.[Na+]
InChIInChI=1S/C8H18O.C2H4O2.Na/c1-2-3-4-5-6-7-8-9;1-2(3)4;/h9H,2-8H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyHTYJCACZBBIQMD-UHFFFAOYSA-M
MW212.26 g/mol
LogP-1.90
Rot. Bonds6

About sodium;octan-1-ol;acetate

sodium;octan-1-ol;acetate (PubChem CID 175533805) has the molecular formula C10H21NaO3 and a molecular weight of 212.26 g/mol. Its IUPAC name is sodium;octan-1-ol;acetate.

Molecular Properties

Compound Namesodium;octan-1-ol;acetate
PubChem CID175533805
Molecular FormulaC10H21NaO3
Molecular Weight212.26 g/mol
Exact Mass212.14
IUPAC Namesodium;octan-1-ol;acetate
SMILESCC(=O)[O-].CCCCCCCCO.[Na+]
InChIInChI=1S/C8H18O.C2H4O2.Na/c1-2-3-4-5-6-7-8-9;1-2(3)4;/h9H,2-8H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyHTYJCACZBBIQMD-UHFFFAOYSA-M
XLogP-1.90
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.26
LogP ≤ 5-1.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecane-1,12-diol;acetate
CID 162312075
sodium;dodecan-1-ol;octadecanoate
CID 174506535
trisodium;octadecan-1-ol;phosphate
CID 173304985
sodium;dodecanoate;ethane-1,2-diol
CID 23720166
sodium;dodecan-1-ol;hydride
CID 173039865
zinc;hexane;diacetate
CID 174575867
decane-1,10-diol;heptan-1-ol;nonan-1-ol;pentan-1-ol;tridecan-1-ol
CID 159582596
nonadecakis(heptane);nonan-1-ol
CID 173279398
decane;decan-1-ol
CID 22418527
dohexacontan-1-ol
CID 22501426
dodecan-1-ol;tetradecan-1-ol
CID 21281432
heptan-1-ol;nonan-1-ol
CID 160785033

Frequently Asked Questions

What is the IUPAC name of sodium;octan-1-ol;acetate?
The IUPAC name of sodium;octan-1-ol;acetate (CID 175533805) is sodium;octan-1-ol;acetate.
What is the SMILES notation for sodium;octan-1-ol;acetate?
The canonical SMILES for sodium;octan-1-ol;acetate is CC(=O)[O-].CCCCCCCCO.[Na+].
What is the InChIKey of sodium;octan-1-ol;acetate?
The InChIKey is HTYJCACZBBIQMD-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H18O.C2H4O2.Na/c1-2-3-4-5-6-7-8-9;1-2(3)4;/h9H,2-8H2,1H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;octan-1-ol;acetate?
sodium;octan-1-ol;acetate has a molecular weight of 212.26 g/mol, XLogP of -1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;octan-1-ol;acetate is sourced from PubChem (CID 175533805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).