3-(8-methylnonoxy)-3-oxopropanoic acid

C13H24O4 — CID 87459522

IUPAC3-(8-methylnonoxy)-3-oxopropanoic acid
SMILESCC(C)CCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C13H24O4/c1-11(2)8-6-4-3-5-7-9-17-13(16)10-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyQXGFDFNKMBWYAV-UHFFFAOYSA-N
MW244.33 g/mol
LogP3.00
Rot. Bonds10

About 3-(8-methylnonoxy)-3-oxopropanoic acid

3-(8-methylnonoxy)-3-oxopropanoic acid (PubChem CID 87459522) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-(8-methylnonoxy)-3-oxopropanoic acid.

Molecular Properties

Compound Name3-(8-methylnonoxy)-3-oxopropanoic acid
PubChem CID87459522
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name3-(8-methylnonoxy)-3-oxopropanoic acid
SMILESCC(C)CCCCCCCOC(=O)CC(=O)O
InChIInChI=1S/C13H24O4/c1-11(2)8-6-4-3-5-7-9-17-13(16)10-12(14)15/h11H,3-10H2,1-2H3,(H,14,15)
InChIKeyQXGFDFNKMBWYAV-UHFFFAOYSA-N
XLogP3.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bis(6-methylheptyl) propanedioate
CID 141192474
3-[6-(2-carboxyacetyl)oxyhexoxy]-3-oxopropanoic acid
CID 172802293
4-(6-methylheptoxy)-2-methylidene-4-oxobutanoic acid
CID 175436022
bis(6-methylheptyl) hexanedioate;bis(7-methyloctyl) hexanedioate;hexanedioic acid
CID 174556774
8-(6-methylheptanoyloxy)octanoic acid
CID 56606331
14-methylpentadecyl 9-methyldecanoate
CID 139914480
6-methylheptyl 2-hydroxyacetate
CID 139509874
15-methylhexadecyl 4-methylpentanoate
CID 175048377
bis(10-methylundecyl) octanedioate
CID 121388088
14-methylpentadecyl 12-methyltridecanoate
CID 54008105
bis(6-methylheptyl) undecanedioate
CID 141305471
bis(13-methyltetradecyl) nonanedioate
CID 121387990

Frequently Asked Questions

What is the IUPAC name of 3-(8-methylnonoxy)-3-oxopropanoic acid?
The IUPAC name of 3-(8-methylnonoxy)-3-oxopropanoic acid (CID 87459522) is 3-(8-methylnonoxy)-3-oxopropanoic acid.
What is the SMILES notation for 3-(8-methylnonoxy)-3-oxopropanoic acid?
The canonical SMILES for 3-(8-methylnonoxy)-3-oxopropanoic acid is CC(C)CCCCCCCOC(=O)CC(=O)O.
What is the InChIKey of 3-(8-methylnonoxy)-3-oxopropanoic acid?
The InChIKey is QXGFDFNKMBWYAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4/c1-11(2)8-6-4-3-5-7-9-17-13(16)10-12(14)15/h11H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 3-(8-methylnonoxy)-3-oxopropanoic acid?
3-(8-methylnonoxy)-3-oxopropanoic acid has a molecular weight of 244.33 g/mol, XLogP of 3.00, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-methylnonoxy)-3-oxopropanoic acid is sourced from PubChem (CID 87459522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).