octadecanoic acid

C162H324O18 — CID 157075632

IUPACoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/9C18H36O2/c9*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9*2-17H2,1H3,(H,19,20)
InChIKeyACYDUVUJNZCGBB-UHFFFAOYSA-N
MW2560.36 g/mol
LogP56.99
Rot. Bonds144

About octadecanoic acid

octadecanoic acid (PubChem CID 157075632) has the molecular formula C162H324O18 and a molecular weight of 2560.36 g/mol. Its IUPAC name is octadecanoic acid.

Molecular Properties

Compound Nameoctadecanoic acid
PubChem CID157075632
Molecular FormulaC162H324O18
Molecular Weight2560.36 g/mol
Exact Mass2558.44
IUPAC Nameoctadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/9C18H36O2/c9*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9*2-17H2,1H3,(H,19,20)
InChIKeyACYDUVUJNZCGBB-UHFFFAOYSA-N
XLogP56.99
TPSA335.70 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds144
Heavy Atoms180
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002560.36
LogP ≤ 556.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(decanoic acid);bis(octanoic acid)
CID 160578094
decanoic acid;bis(nonanoic acid)
CID 159376136
henicosane;tetracontanoic acid
CID 175935348
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988
decanedioic acid;nonane
CID 25154161
decanoic acid
CID 158633075
decanoic acid;hexanedioic acid
CID 87189912
dodecanoic acid
CID 158187269

Frequently Asked Questions

What is the IUPAC name of octadecanoic acid?
The IUPAC name of octadecanoic acid (CID 157075632) is octadecanoic acid.
What is the SMILES notation for octadecanoic acid?
The canonical SMILES for octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octadecanoic acid?
The InChIKey is ACYDUVUJNZCGBB-UHFFFAOYSA-N. The full InChI is InChI=1S/9C18H36O2/c9*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9*2-17H2,1H3,(H,19,20).
What are the key properties of octadecanoic acid?
octadecanoic acid has a molecular weight of 2560.36 g/mol, XLogP of 56.99, 144 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for octadecanoic acid is sourced from PubChem (CID 157075632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).