sodium hexadecane-1,1-diol

C16H33NaO2 — CID 87492358

IUPACsodium hexadecane-1,1-diol
SMILESCCCCCCCCCCCCCCC[C-](O)O.[Na+]
InChIInChI=1S/C16H33O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h17-18H,2-15H2,1H3;/q-1;+1
InChIKeyFYOATUKVZVZXBP-UHFFFAOYSA-N
MW280.43 g/mol
LogP2.71
Rot. Bonds14

About sodium hexadecane-1,1-diol

sodium hexadecane-1,1-diol (PubChem CID 87492358) has the molecular formula C16H33NaO2 and a molecular weight of 280.43 g/mol. Its IUPAC name is sodium hexadecane-1,1-diol.

Molecular Properties

Compound Namesodium hexadecane-1,1-diol
PubChem CID87492358
Molecular FormulaC16H33NaO2
Molecular Weight280.43 g/mol
Exact Mass280.24
IUPAC Namesodium hexadecane-1,1-diol
SMILESCCCCCCCCCCCCCCC[C-](O)O.[Na+]
InChIInChI=1S/C16H33O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h17-18H,2-15H2,1H3;/q-1;+1
InChIKeyFYOATUKVZVZXBP-UHFFFAOYSA-N
XLogP2.71
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-methylundecane
CID 152655175
sodium;hydride;tridecane
CID 172995973
acetylene;heptane;hexane
CID 173326274
sodium;octakis(decane);hydride
CID 173398930
methanol;undecane
CID 161373911
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782
decane;heptane
CID 159049036
CID 161246447
CID 161246447
henoctacontane
CID 22086342
hexadecane;pentadecane
CID 159687875

Frequently Asked Questions

What is the IUPAC name of sodium hexadecane-1,1-diol?
The IUPAC name of sodium hexadecane-1,1-diol (CID 87492358) is sodium hexadecane-1,1-diol.
What is the SMILES notation for sodium hexadecane-1,1-diol?
The canonical SMILES for sodium hexadecane-1,1-diol is CCCCCCCCCCCCCCC[C-](O)O.[Na+].
What is the InChIKey of sodium hexadecane-1,1-diol?
The InChIKey is FYOATUKVZVZXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33O2.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h17-18H,2-15H2,1H3;/q-1;+1.
What are the key properties of sodium hexadecane-1,1-diol?
sodium hexadecane-1,1-diol has a molecular weight of 280.43 g/mol, XLogP of 2.71, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium hexadecane-1,1-diol is sourced from PubChem (CID 87492358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).