octacosanoic acid

C28H56O2 — CID 10470

IUPACoctacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
InChIKeyUTOPWMOLSKOLTQ-UHFFFAOYSA-N
MW424.75 g/mol
LogP10.23
Rot. Bonds26

About octacosanoic acid

octacosanoic acid (PubChem CID 10470) has the molecular formula C28H56O2 and a molecular weight of 424.75 g/mol. Its IUPAC name is octacosanoic acid.

Molecular Properties

Compound Nameoctacosanoic acid
PubChem CID10470
Molecular FormulaC28H56O2
Molecular Weight424.75 g/mol
Exact Mass424.43
IUPAC Nameoctacosanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30)
InChIKeyUTOPWMOLSKOLTQ-UHFFFAOYSA-N
XLogP10.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds26
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.75
LogP ≤ 510.23
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
Stearic Acid
CID 5281
Heptanoic Acid
CID 8094
Myristic Acid
CID 11005
Sebacic Acid
CID 5192
Undecanoic Acid
CID 8180
Phytanic Acid
CID 26840

Frequently Asked Questions

What is the IUPAC name of octacosanoic acid?
The IUPAC name of octacosanoic acid (CID 10470) is octacosanoic acid.
What is the SMILES notation for octacosanoic acid?
The canonical SMILES for octacosanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of octacosanoic acid?
The InChIKey is UTOPWMOLSKOLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28(29)30/h2-27H2,1H3,(H,29,30).
What are the key properties of octacosanoic acid?
octacosanoic acid has a molecular weight of 424.75 g/mol, XLogP of 10.23, 26 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octacosanoic acid is sourced from PubChem (CID 10470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).