sodium;chloroform;octadecanoate

C19H36Cl3NaO2 — CID 135326367

IUPACsodium;chloroform;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].ClC(Cl)Cl.[Na+]
InChIInChI=1S/C18H36O2.CHCl3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;/h2-17H2,1H3,(H,19,20);1H;/q;;+1/p-1
InChIKeyMCWDCVSKPUWFLC-UHFFFAOYSA-M
MW425.84 g/mol
LogP3.99
Rot. Bonds16

About sodium;chloroform;octadecanoate

sodium;chloroform;octadecanoate (PubChem CID 135326367) has the molecular formula C19H36Cl3NaO2 and a molecular weight of 425.84 g/mol. Its IUPAC name is sodium;chloroform;octadecanoate.

Molecular Properties

Compound Namesodium;chloroform;octadecanoate
PubChem CID135326367
Molecular FormulaC19H36Cl3NaO2
Molecular Weight425.84 g/mol
Exact Mass424.17
IUPAC Namesodium;chloroform;octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].ClC(Cl)Cl.[Na+]
InChIInChI=1S/C18H36O2.CHCl3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;/h2-17H2,1H3,(H,19,20);1H;/q;;+1/p-1
InChIKeyMCWDCVSKPUWFLC-UHFFFAOYSA-M
XLogP3.99
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.84
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
sodium;carbane;octanoate
CID 88711912
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

Frequently Asked Questions

What is the IUPAC name of sodium;chloroform;octadecanoate?
The IUPAC name of sodium;chloroform;octadecanoate (CID 135326367) is sodium;chloroform;octadecanoate.
What is the SMILES notation for sodium;chloroform;octadecanoate?
The canonical SMILES for sodium;chloroform;octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].ClC(Cl)Cl.[Na+].
What is the InChIKey of sodium;chloroform;octadecanoate?
The InChIKey is MCWDCVSKPUWFLC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2.CHCl3.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;2-1(3)4;/h2-17H2,1H3,(H,19,20);1H;/q;;+1/p-1.
What are the key properties of sodium;chloroform;octadecanoate?
sodium;chloroform;octadecanoate has a molecular weight of 425.84 g/mol, XLogP of 3.99, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;chloroform;octadecanoate is sourced from PubChem (CID 135326367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).