sodium;decane-1,2-diol;acetate

C12H25NaO4 — CID 162338833

IUPACsodium;decane-1,2-diol;acetate
SMILESCC(=O)[O-].CCCCCCCCC(O)CO.[Na+]
InChIInChI=1S/C10H22O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-10(12)9-11;1-2(3)4;/h10-12H,2-9H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyHWWILGIEYJICSX-UHFFFAOYSA-M
MW256.32 g/mol
LogP-2.15
Rot. Bonds8

About sodium;decane-1,2-diol;acetate

sodium;decane-1,2-diol;acetate (PubChem CID 162338833) has the molecular formula C12H25NaO4 and a molecular weight of 256.32 g/mol. Its IUPAC name is sodium;decane-1,2-diol;acetate.

Molecular Properties

Compound Namesodium;decane-1,2-diol;acetate
PubChem CID162338833
Molecular FormulaC12H25NaO4
Molecular Weight256.32 g/mol
Exact Mass256.17
IUPAC Namesodium;decane-1,2-diol;acetate
SMILESCC(=O)[O-].CCCCCCCCC(O)CO.[Na+]
InChIInChI=1S/C10H22O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-10(12)9-11;1-2(3)4;/h10-12H,2-9H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyHWWILGIEYJICSX-UHFFFAOYSA-M
XLogP-2.15
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 5-2.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;dodecane-1,2-diol;acetate
CID 87531967
acetic acid;octane-1,2-diol
CID 71443933
carbonic acid;octane-1,2-diol
CID 87196944
(2R)-octane-1,2-diol
CID 6994435
(2R)-decane-1,2-diol
CID 10888425
triacontane-1,2-diol
CID 19770548
octane-1,2-diol
CID 159791136
(2R)-nonadecane-1,2-diol
CID 124511707
tricosane-1,2-diol
CID 42607324
CID 158891282
CID 158891282
sodium (12S)-12-hydroxyoctadecanoate
CID 76956600
decane-1,10-diol;nonane-1,2-diol
CID 174889231

Frequently Asked Questions

What is the IUPAC name of sodium;decane-1,2-diol;acetate?
The IUPAC name of sodium;decane-1,2-diol;acetate (CID 162338833) is sodium;decane-1,2-diol;acetate.
What is the SMILES notation for sodium;decane-1,2-diol;acetate?
The canonical SMILES for sodium;decane-1,2-diol;acetate is CC(=O)[O-].CCCCCCCCC(O)CO.[Na+].
What is the InChIKey of sodium;decane-1,2-diol;acetate?
The InChIKey is HWWILGIEYJICSX-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-10(12)9-11;1-2(3)4;/h10-12H,2-9H2,1H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;decane-1,2-diol;acetate?
sodium;decane-1,2-diol;acetate has a molecular weight of 256.32 g/mol, XLogP of -2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;decane-1,2-diol;acetate is sourced from PubChem (CID 162338833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).