2-hydroxy-2-pentyloctanoic acid

C13H26O3 — CID 18462834

IUPAC2-hydroxy-2-pentyloctanoic acid
SMILESCCCCCCC(O)(CCCCC)C(=O)O
InChIInChI=1S/C13H26O3/c1-3-5-7-9-11-13(16,12(14)15)10-8-6-4-2/h16H,3-11H2,1-2H3,(H,14,15)
InChIKeyKNOSPDPCNMAPLA-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.35
Rot. Bonds10

About 2-hydroxy-2-pentyloctanoic acid

2-hydroxy-2-pentyloctanoic acid (PubChem CID 18462834) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-hydroxy-2-pentyloctanoic acid.

Molecular Properties

Compound Name2-hydroxy-2-pentyloctanoic acid
PubChem CID18462834
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name2-hydroxy-2-pentyloctanoic acid
SMILESCCCCCCC(O)(CCCCC)C(=O)O
InChIInChI=1S/C13H26O3/c1-3-5-7-9-11-13(16,12(14)15)10-8-6-4-2/h16H,3-11H2,1-2H3,(H,14,15)
InChIKeyKNOSPDPCNMAPLA-UHFFFAOYSA-N
XLogP3.35
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentylheptanoic acid
CID 18462857
2-ethyl-2-hydroxyoctadecanoic acid
CID 23182335
2-hydroxy-2-icosylbutanedioic acid
CID 18762279
2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
2-ethyl-2-hydroxyhexanoic acid
CID 20700530
2,3-dihexyl-2,3-dihydroxybutanedioic acid
CID 18506288
2,3-dihydroxy-2,3-dioctadecylbutanedioic acid
CID 87193003
2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
octadecane-1,1,1-tricarboxylic acid
CID 57231234

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-pentyloctanoic acid?
The IUPAC name of 2-hydroxy-2-pentyloctanoic acid (CID 18462834) is 2-hydroxy-2-pentyloctanoic acid.
What is the SMILES notation for 2-hydroxy-2-pentyloctanoic acid?
The canonical SMILES for 2-hydroxy-2-pentyloctanoic acid is CCCCCCC(O)(CCCCC)C(=O)O.
What is the InChIKey of 2-hydroxy-2-pentyloctanoic acid?
The InChIKey is KNOSPDPCNMAPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-3-5-7-9-11-13(16,12(14)15)10-8-6-4-2/h16H,3-11H2,1-2H3,(H,14,15).
What are the key properties of 2-hydroxy-2-pentyloctanoic acid?
2-hydroxy-2-pentyloctanoic acid has a molecular weight of 230.35 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-pentyloctanoic acid is sourced from PubChem (CID 18462834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).