octadecanoate

C18H35O2- — CID 3033836

IUPACoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1
InChIKeyQIQXTHQIDYTFRH-UHFFFAOYSA-M
MW283.48 g/mol
LogP5.00
Rot. Bonds16

About octadecanoate

octadecanoate (PubChem CID 3033836) has the molecular formula C18H35O2- and a molecular weight of 283.48 g/mol. Its IUPAC name is octadecanoate.

Molecular Properties

Compound Nameoctadecanoate
PubChem CID3033836
Molecular FormulaC18H35O2-
Molecular Weight283.48 g/mol
Exact Mass283.26
IUPAC Nameoctadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1
InChIKeyQIQXTHQIDYTFRH-UHFFFAOYSA-M
XLogP5.00
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.48
LogP ≤ 55.00
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

CID 23623890
CID 23623890
bis(octadecanoate);platinum(2+)
CID 87233709
aluminum tris(dodecanoate)
CID 18764696
tripotassium;dodecanoate;hexadecanoate;tetradecanoate
CID 161147915
dimagnesium;octadecanoate
CID 19105820
magnesium;docosanoate;octadecanoate
CID 158868243
decanoate;lanthanum(3+)
CID 21139452
calcium;hexadecanoate;octadecanoate
CID 22065418
bis(undecanoate);zirconium(2+)
CID 18995554
manganese(2+);bis(tricosanoate)
CID 100951425
tetrakis(octadecanoate);thorium(4+)
CID 160802738
gallium tris(decanoate)
CID 23501641

Frequently Asked Questions

What is the IUPAC name of octadecanoate?
The IUPAC name of octadecanoate (CID 3033836) is octadecanoate.
What is the SMILES notation for octadecanoate?
The canonical SMILES for octadecanoate is CCCCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of octadecanoate?
The InChIKey is QIQXTHQIDYTFRH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)/p-1.
What are the key properties of octadecanoate?
octadecanoate has a molecular weight of 283.48 g/mol, XLogP of 5.00, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoate is sourced from PubChem (CID 3033836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).