sodium;carbane;octanoate

C9H19NaO2 — CID 88711912

IUPACsodium;carbane;octanoate
SMILESCCCCCCCC(=O)[O-].[14CH4].[Na+]
InChIInChI=1S/C8H16O2.CH4.Na/c1-2-3-4-5-6-7-8(9)10;;/h2-7H2,1H3,(H,9,10);1H4;/q;;+1/p-1/i;1+2;
InChIKeySQJJHCCGIIKGRL-QCSIMTJTSA-M
MW184.23 g/mol
LogP-1.26
Rot. Bonds6

About sodium;carbane;octanoate

sodium;carbane;octanoate (PubChem CID 88711912) has the molecular formula C9H19NaO2 and a molecular weight of 184.23 g/mol. Its IUPAC name is sodium;carbane;octanoate.

Molecular Properties

Compound Namesodium;carbane;octanoate
PubChem CID88711912
Molecular FormulaC9H19NaO2
Molecular Weight184.23 g/mol
Exact Mass184.13
IUPAC Namesodium;carbane;octanoate
SMILESCCCCCCCC(=O)[O-].[14CH4].[Na+]
InChIInChI=1S/C8H16O2.CH4.Na/c1-2-3-4-5-6-7-8(9)10;;/h2-7H2,1H3,(H,9,10);1H4;/q;;+1/p-1/i;1+2;
InChIKeySQJJHCCGIIKGRL-QCSIMTJTSA-M
XLogP-1.26
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 5-1.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium pentadecanoate
CID 23663638
sodium heptadecanoate
CID 23663632
sodium hentriacontanoate
CID 139987799
sodium;azane;dodecanoate
CID 23690680
lithium;sodium;bis(octadecanoate)
CID 159275770
trisodium;octadecanoate;carbonate
CID 162024794
disodium;hexadecanoate;hydride
CID 175497394
potassium;sodium;bis(tetradecanoate)
CID 158769581
CID 23623890
CID 23623890
octadecanoate
CID 3033836
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696

Frequently Asked Questions

What is the IUPAC name of sodium;carbane;octanoate?
The IUPAC name of sodium;carbane;octanoate (CID 88711912) is sodium;carbane;octanoate.
What is the SMILES notation for sodium;carbane;octanoate?
The canonical SMILES for sodium;carbane;octanoate is CCCCCCCC(=O)[O-].[14CH4].[Na+].
What is the InChIKey of sodium;carbane;octanoate?
The InChIKey is SQJJHCCGIIKGRL-QCSIMTJTSA-M. The full InChI is InChI=1S/C8H16O2.CH4.Na/c1-2-3-4-5-6-7-8(9)10;;/h2-7H2,1H3,(H,9,10);1H4;/q;;+1/p-1/i;1+2;.
What are the key properties of sodium;carbane;octanoate?
sodium;carbane;octanoate has a molecular weight of 184.23 g/mol, XLogP of -1.26, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;carbane;octanoate is sourced from PubChem (CID 88711912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).