octadecanoic acid

C18H36O2 — CID 5281

IUPACoctadecanoic acid
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)
InChIKeyQIQXTHQIDYTFRH-UHFFFAOYSA-N
MW284.48 g/mol
LogP6.33
Rot. Bonds16

About octadecanoic acid

octadecanoic acid (PubChem CID 5281) has the molecular formula C18H36O2 and a molecular weight of 284.48 g/mol. Its IUPAC name is octadecanoic acid.

Molecular Properties

Compound Nameoctadecanoic acid
PubChem CID5281
Molecular FormulaC18H36O2
Molecular Weight284.48 g/mol
Exact Mass284.27
IUPAC Nameoctadecanoic acid
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)
InChIKeyQIQXTHQIDYTFRH-UHFFFAOYSA-N
XLogP6.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.48
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Octanoic Acid
CID 379
Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Palmitic Acid
CID 985
Azelaic Acid
CID 2266
Heptanoic Acid
CID 8094
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Phytanic Acid
CID 26840
Docosanoic Acid
CID 8215

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid?
The IUPAC name of octadecanoic acid (CID 5281) is octadecanoic acid.
What is the SMILES notation for octadecanoic acid?
The canonical SMILES for octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid?
The InChIKey is QIQXTHQIDYTFRH-UHFFFAOYSA-N. 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).
What are the key properties of octadecanoic acid?
octadecanoic acid has a molecular weight of 284.48 g/mol, XLogP of 6.33, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid is sourced from PubChem (CID 5281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).