CID 161369205

C18H36NaO4 — CID 161369205

IUPAC—
SMILESCCCCCOC(=O)CCC.CCCCCOC(=O)CCC.[Na]
InChIInChI=1S/2C9H18O2.Na/c2*1-3-5-6-8-11-9(10)7-4-2;/h2*3-8H2,1-2H3;
InChIKeyOSOUVRPBZFTYNQ-UHFFFAOYSA-N
MW339.47 g/mol
LogP4.66
Rot. Bonds12

About CID 161369205

CID 161369205 (PubChem CID 161369205) has the molecular formula C18H36NaO4 and a molecular weight of 339.47 g/mol.

Molecular Properties

Compound NameCID 161369205
PubChem CID161369205
Molecular FormulaC18H36NaO4
Molecular Weight339.47 g/mol
Exact Mass339.25
IUPAC Name—
SMILESCCCCCOC(=O)CCC.CCCCCOC(=O)CCC.[Na]
InChIInChI=1S/2C9H18O2.Na/c2*1-3-5-6-8-11-9(10)7-4-2;/h2*3-8H2,1-2H3;
InChIKeyOSOUVRPBZFTYNQ-UHFFFAOYSA-N
XLogP4.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl butanoate
CID 10890
pentadecyl butanoate
CID 560582
butane;dodecyl butanoate
CID 91569021
4-butanoyloxybutyl heptanoate
CID 176849500
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
pentyl hexanoate
CID 10886
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
nonyl pentanoate
CID 568602
1-O-hexyl 10-O-octyl decanedioate
CID 91729377
decyl tridecanoate
CID 54021367
tridecyl heptacosanoate
CID 168953402

Frequently Asked Questions

What is the IUPAC name of CID 161369205?
The IUPAC name of CID 161369205 (CID 161369205) is not available.
What is the SMILES notation for CID 161369205?
The canonical SMILES for CID 161369205 is CCCCCOC(=O)CCC.CCCCCOC(=O)CCC.[Na].
What is the InChIKey of CID 161369205?
The InChIKey is OSOUVRPBZFTYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C9H18O2.Na/c2*1-3-5-6-8-11-9(10)7-4-2;/h2*3-8H2,1-2H3;.
What are the key properties of CID 161369205?
CID 161369205 has a molecular weight of 339.47 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161369205 is sourced from PubChem (CID 161369205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).