sodium;dodecane-1,12-diol;acetate

C14H29NaO4 — CID 162312075

IUPACsodium;dodecane-1,12-diol;acetate
SMILESCC(=O)[O-].OCCCCCCCCCCCCO.[Na+]
InChIInChI=1S/C12H26O2.C2H4O2.Na/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-2(3)4;/h13-14H,1-12H2;1H3,(H,3,4);/q;;+1/p-1
InChIKeyWLQSOVWAWDZWSO-UHFFFAOYSA-M
MW284.37 g/mol
LogP-1.37
Rot. Bonds11

About sodium;dodecane-1,12-diol;acetate

sodium;dodecane-1,12-diol;acetate (PubChem CID 162312075) has the molecular formula C14H29NaO4 and a molecular weight of 284.37 g/mol. Its IUPAC name is sodium;dodecane-1,12-diol;acetate.

Molecular Properties

Compound Namesodium;dodecane-1,12-diol;acetate
PubChem CID162312075
Molecular FormulaC14H29NaO4
Molecular Weight284.37 g/mol
Exact Mass284.20
IUPAC Namesodium;dodecane-1,12-diol;acetate
SMILESCC(=O)[O-].OCCCCCCCCCCCCO.[Na+]
InChIInChI=1S/C12H26O2.C2H4O2.Na/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-2(3)4;/h13-14H,1-12H2;1H3,(H,3,4);/q;;+1/p-1
InChIKeyWLQSOVWAWDZWSO-UHFFFAOYSA-M
XLogP-1.37
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
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;octan-1-ol;acetate
CID 175533805
30-hydroxytriacontanoate
CID 71768153
sodium;dodecan-1-ol;octadecanoate
CID 174506535
sodium;acetic acid;ethane-1,2-diol;acetate
CID 174903059
magnesium bis(6-hydroxyhexanoate)
CID 156828255
strontium bis(6-hydroxyhexanoate)
CID 156828259
tetrakis(6-hydroxyhexanoate);titanium(4+)
CID 173190701
acetic acid;butane-1,4-diol
CID 53446412
strontium;ethane-1,2-diol;diacetate
CID 159361133
uranium hexaacetate
CID 20541057
hydroxymethylphosphanium;acetate;phosphate
CID 163479536
nonasodium;nonaacetate
CID 173443222

Frequently Asked Questions

What is the IUPAC name of sodium;dodecane-1,12-diol;acetate?
The IUPAC name of sodium;dodecane-1,12-diol;acetate (CID 162312075) is sodium;dodecane-1,12-diol;acetate.
What is the SMILES notation for sodium;dodecane-1,12-diol;acetate?
The canonical SMILES for sodium;dodecane-1,12-diol;acetate is CC(=O)[O-].OCCCCCCCCCCCCO.[Na+].
What is the InChIKey of sodium;dodecane-1,12-diol;acetate?
The InChIKey is WLQSOVWAWDZWSO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H26O2.C2H4O2.Na/c13-11-9-7-5-3-1-2-4-6-8-10-12-14;1-2(3)4;/h13-14H,1-12H2;1H3,(H,3,4);/q;;+1/p-1.
What are the key properties of sodium;dodecane-1,12-diol;acetate?
sodium;dodecane-1,12-diol;acetate has a molecular weight of 284.37 g/mol, XLogP of -1.37, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;dodecane-1,12-diol;acetate is sourced from PubChem (CID 162312075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).