3-(8-methylnonoxy)propanoic acid

C13H26O3 — CID 21270829

IUPAC3-(8-methylnonoxy)propanoic acid
SMILESCC(C)CCCCCCCOCCC(=O)O
InChIInChI=1S/C13H26O3/c1-12(2)8-6-4-3-5-7-10-16-11-9-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyJOSXZLASSFDBAZ-UHFFFAOYSA-N
MW230.35 g/mol
LogP3.47
Rot. Bonds11

About 3-(8-methylnonoxy)propanoic acid

3-(8-methylnonoxy)propanoic acid (PubChem CID 21270829) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-(8-methylnonoxy)propanoic acid.

Molecular Properties

Compound Name3-(8-methylnonoxy)propanoic acid
PubChem CID21270829
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name3-(8-methylnonoxy)propanoic acid
SMILESCC(C)CCCCCCCOCCC(=O)O
InChIInChI=1S/C13H26O3/c1-12(2)8-6-4-3-5-7-10-16-11-9-13(14)15/h12H,3-11H2,1-2H3,(H,14,15)
InChIKeyJOSXZLASSFDBAZ-UHFFFAOYSA-N
XLogP3.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-carboxyethyl-[3-(8-methylnonoxy)propyl]amino]propanoic acid
CID 18954537
4-methyl-1-(6-methylheptoxy)pentan-3-one
CID 118441422
24-methyl-1-(24-methylpentacosoxy)pentacosane
CID 57087700
16-methylheptadecanoic acid
CID 87200881
6-methyl-1-[2-(6-methylheptoxy)ethoxy]heptane
CID 150695983
2-methyl-6-[2-(7-methyloctoxy)ethoxy]hexan-3-one
CID 164970854
2-methyl-8-[2-[2-(7-methyloctoxy)ethoxy]ethoxy]octan-3-one
CID 170679761
methoxymethane;16-methylheptadecanoic acid
CID 175921970
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011

Frequently Asked Questions

What is the IUPAC name of 3-(8-methylnonoxy)propanoic acid?
The IUPAC name of 3-(8-methylnonoxy)propanoic acid (CID 21270829) is 3-(8-methylnonoxy)propanoic acid.
What is the SMILES notation for 3-(8-methylnonoxy)propanoic acid?
The canonical SMILES for 3-(8-methylnonoxy)propanoic acid is CC(C)CCCCCCCOCCC(=O)O.
What is the InChIKey of 3-(8-methylnonoxy)propanoic acid?
The InChIKey is JOSXZLASSFDBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-12(2)8-6-4-3-5-7-10-16-11-9-13(14)15/h12H,3-11H2,1-2H3,(H,14,15).
What are the key properties of 3-(8-methylnonoxy)propanoic acid?
3-(8-methylnonoxy)propanoic acid has a molecular weight of 230.35 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylnonoxy)propanoic acid is sourced from PubChem (CID 21270829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).