sodium;dodecane-1,2-diol;acetate

C14H29NaO4 — CID 87531967

IUPACsodium;dodecane-1,2-diol;acetate
SMILESCC(=O)[O-].CCCCCCCCCCC(O)CO.[Na+]
InChIInChI=1S/C12H26O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-12(14)11-13;1-2(3)4;/h12-14H,2-11H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyIZYCZYCJLXEFOG-UHFFFAOYSA-M
MW284.37 g/mol
LogP-1.37
Rot. Bonds10

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

sodium;dodecane-1,2-diol;acetate (PubChem CID 87531967) has the molecular formula C14H29NaO4 and a molecular weight of 284.37 g/mol. Its IUPAC name is sodium;dodecane-1,2-diol;acetate.

Molecular Properties

Compound Namesodium;dodecane-1,2-diol;acetate
PubChem CID87531967
Molecular FormulaC14H29NaO4
Molecular Weight284.37 g/mol
Exact Mass284.20
IUPAC Namesodium;dodecane-1,2-diol;acetate
SMILESCC(=O)[O-].CCCCCCCCCCC(O)CO.[Na+]
InChIInChI=1S/C12H26O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-12(14)11-13;1-2(3)4;/h12-14H,2-11H2,1H3;1H3,(H,3,4);/q;;+1/p-1
InChIKeyIZYCZYCJLXEFOG-UHFFFAOYSA-M
XLogP-1.37
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.37
LogP ≤ 5-1.37
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;decane-1,2-diol;acetate
CID 162338833
acetic acid;octane-1,2-diol
CID 71443933
carbonic acid;octane-1,2-diol
CID 87196944
(2R)-nonadecane-1,2-diol
CID 124511707
(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
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;dodecane-1,2-diol;acetate?
The IUPAC name of sodium;dodecane-1,2-diol;acetate (CID 87531967) is sodium;dodecane-1,2-diol;acetate.
What is the SMILES notation for sodium;dodecane-1,2-diol;acetate?
The canonical SMILES for sodium;dodecane-1,2-diol;acetate is CC(=O)[O-].CCCCCCCCCCC(O)CO.[Na+].
What is the InChIKey of sodium;dodecane-1,2-diol;acetate?
The InChIKey is IZYCZYCJLXEFOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O2.C2H4O2.Na/c1-2-3-4-5-6-7-8-9-10-12(14)11-13;1-2(3)4;/h12-14H,2-11H2,1H3;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;dodecane-1,2-diol;acetate?
sodium;dodecane-1,2-diol;acetate has a molecular weight of 284.37 g/mol, XLogP of -1.37, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane-1,2-diol;acetate is sourced from PubChem (CID 87531967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).