sodium;acetic acid;hydride;1-tridecoxytridecane

C28H59NaO3 — CID 173362445

IUPACsodium;acetic acid;hydride;1-tridecoxytridecane
SMILESCC(=O)O.CCCCCCCCCCCCCOCCCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C26H54O.C2H4O2.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;/h3-26H2,1-2H3;1H3,(H,3,4);;/q;;+1;-1
InChIKeyKUFJKVWDYGUEQS-UHFFFAOYSA-N
MW466.77 g/mol
LogP6.83
Rot. Bonds24

About sodium;acetic acid;hydride;1-tridecoxytridecane

sodium;acetic acid;hydride;1-tridecoxytridecane (PubChem CID 173362445) has the molecular formula C28H59NaO3 and a molecular weight of 466.77 g/mol. Its IUPAC name is sodium;acetic acid;hydride;1-tridecoxytridecane.

Molecular Properties

Compound Namesodium;acetic acid;hydride;1-tridecoxytridecane
PubChem CID173362445
Molecular FormulaC28H59NaO3
Molecular Weight466.77 g/mol
Exact Mass466.44
IUPAC Namesodium;acetic acid;hydride;1-tridecoxytridecane
SMILESCC(=O)O.CCCCCCCCCCCCCOCCCCCCCCCCCCC.[H-].[Na+]
InChIInChI=1S/C26H54O.C2H4O2.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;/h3-26H2,1-2H3;1H3,(H,3,4);;/q;;+1;-1
InChIKeyKUFJKVWDYGUEQS-UHFFFAOYSA-N
XLogP6.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.77
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;1-decoxydecane;acetate
CID 154928791
acetic acid;1-butoxybutane
CID 22256220
acetic acid;dodecanoic acid;1-tetradecoxytetradecane
CID 158382459
disodium;1-octadecoxyoctadecane;carbonate
CID 175470483
sodium;2-decoxyacetic acid;hydride
CID 173154900
sodium;2-dodecoxyacetic acid;hydride
CID 173155180
acetic acid;1-hexoxyhexane;propane-1,2-diol
CID 87173314
sodium;hydride;sulfuric acid;1-tetradecoxytetradecane
CID 173005905
acetic acid;pentylmercury
CID 88743685
7-hexoxyheptan-2-one
CID 122428493
4-nonoxybutan-2-one
CID 175477614
15-pentoxypentadecanoic acid
CID 89280169

Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;hydride;1-tridecoxytridecane?
The IUPAC name of sodium;acetic acid;hydride;1-tridecoxytridecane (CID 173362445) is sodium;acetic acid;hydride;1-tridecoxytridecane.
What is the SMILES notation for sodium;acetic acid;hydride;1-tridecoxytridecane?
The canonical SMILES for sodium;acetic acid;hydride;1-tridecoxytridecane is CC(=O)O.CCCCCCCCCCCCCOCCCCCCCCCCCCC.[H-].[Na+].
What is the InChIKey of sodium;acetic acid;hydride;1-tridecoxytridecane?
The InChIKey is KUFJKVWDYGUEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54O.C2H4O2.Na.H/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2(3)4;;/h3-26H2,1-2H3;1H3,(H,3,4);;/q;;+1;-1.
What are the key properties of sodium;acetic acid;hydride;1-tridecoxytridecane?
sodium;acetic acid;hydride;1-tridecoxytridecane has a molecular weight of 466.77 g/mol, XLogP of 6.83, 24 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;hydride;1-tridecoxytridecane is sourced from PubChem (CID 173362445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).