octanoic acid

C8H16O2 — CID 379

IUPACoctanoic acid
SMILESCCCCCCCC(=O)O
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWWZKQHOCKIZLMA-UHFFFAOYSA-N
MW144.21 g/mol
LogP2.43
Rot. Bonds6

About octanoic acid

octanoic acid (PubChem CID 379) has the molecular formula C8H16O2 and a molecular weight of 144.21 g/mol. Its IUPAC name is octanoic acid.

Molecular Properties

Compound Nameoctanoic acid
PubChem CID379
Molecular FormulaC8H16O2
Molecular Weight144.21 g/mol
Exact Mass144.12
IUPAC Nameoctanoic acid
SMILESCCCCCCCC(=O)O
InChIInChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChIKeyWWZKQHOCKIZLMA-UHFFFAOYSA-N
XLogP2.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.21
LogP ≤ 52.43
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

Decanoic Acid
CID 2969
Lauric Acid
CID 3893
Nonanoic Acid
CID 8158
Palmitic Acid
CID 985
Azelaic Acid
CID 2266
Stearic Acid
CID 5281
Heptanoic Acid
CID 8094
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Docosanoic Acid
CID 8215
Dodecanedioic Acid
CID 12736

Frequently Asked Questions

What is the IUPAC name of octanoic acid?
The IUPAC name of octanoic acid (CID 379) is octanoic acid.
What is the SMILES notation for octanoic acid?
The canonical SMILES for octanoic acid is CCCCCCCC(=O)O.
What is the InChIKey of octanoic acid?
The InChIKey is WWZKQHOCKIZLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10).
What are the key properties of octanoic acid?
octanoic acid has a molecular weight of 144.21 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octanoic acid is sourced from PubChem (CID 379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).