3,3-dimethyloctanoic acid

C10H20O2 — CID 20501381

IUPAC3,3-dimethyloctanoic acid
SMILESCCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C10H20O2/c1-4-5-6-7-10(2,3)8-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyIVNGZEIOFBESSH-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.07
Rot. Bonds6

About 3,3-dimethyloctanoic acid

3,3-dimethyloctanoic acid (PubChem CID 20501381) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3,3-dimethyloctanoic acid.

Molecular Properties

Compound Name3,3-dimethyloctanoic acid
PubChem CID20501381
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3,3-dimethyloctanoic acid
SMILESCCCCCC(C)(C)CC(=O)O
InChIInChI=1S/C10H20O2/c1-4-5-6-7-10(2,3)8-9(11)12/h4-8H2,1-3H3,(H,11,12)
InChIKeyIVNGZEIOFBESSH-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.07
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

3,3-dimethylnonanoic acid
CID 5282685
3,3-dimethyloctanoyl chloride
CID 56622990
3,3-di(tridecyl)pentanedioic acid
CID 141126442
3,3-dihydroxyoctanoic acid
CID 142784803
3-tert-butyl-3-hydroxydecanoic acid
CID 154176683
7-methoxy-3,3-dimethylheptanoic acid
CID 104650863
3-fluoro-3-pentyloctanoic acid
CID 177137952
3-methyl-3-(methylamino)octanoic acid
CID 80558530
methyl 3,3-dimethylhenicosanoate
CID 575395
2,2-di(pentadecyl)butanedioic acid
CID 88541002
3-methyl-3-(propylamino)octanoic acid
CID 80558615
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloctanoic acid?
The IUPAC name of 3,3-dimethyloctanoic acid (CID 20501381) is 3,3-dimethyloctanoic acid.
What is the SMILES notation for 3,3-dimethyloctanoic acid?
The canonical SMILES for 3,3-dimethyloctanoic acid is CCCCCC(C)(C)CC(=O)O.
What is the InChIKey of 3,3-dimethyloctanoic acid?
The InChIKey is IVNGZEIOFBESSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-7-10(2,3)8-9(11)12/h4-8H2,1-3H3,(H,11,12).
What are the key properties of 3,3-dimethyloctanoic acid?
3,3-dimethyloctanoic acid has a molecular weight of 172.27 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloctanoic acid is sourced from PubChem (CID 20501381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).