4-methoxycarbonyl-5-oxodecanoic acid

C12H20O5 — CID 162718836

IUPAC4-methoxycarbonyl-5-oxodecanoic acid
SMILESCCCCCC(=O)C(CCC(=O)O)C(=O)OC
InChIInChI=1S/C12H20O5/c1-3-4-5-6-10(13)9(12(16)17-2)7-8-11(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKNSSMAXVCVNXDH-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.79
Rot. Bonds9

About 4-methoxycarbonyl-5-oxodecanoic acid

4-methoxycarbonyl-5-oxodecanoic acid (PubChem CID 162718836) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-methoxycarbonyl-5-oxodecanoic acid.

Molecular Properties

Compound Name4-methoxycarbonyl-5-oxodecanoic acid
PubChem CID162718836
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-methoxycarbonyl-5-oxodecanoic acid
SMILESCCCCCC(=O)C(CCC(=O)O)C(=O)OC
InChIInChI=1S/C12H20O5/c1-3-4-5-6-10(13)9(12(16)17-2)7-8-11(14)15/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyKNSSMAXVCVNXDH-UHFFFAOYSA-N
XLogP1.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
dimethyl 2-dodecanoylbutanedioate
CID 154261053
methyl 3,6-dioxo-2-pentylheptanoate
CID 24971489
dimethyl (2R)-2-tetradecanoylbutanedioate
CID 125469743
3-ethoxycarbonyl-4-oxononanoic acid
CID 13235600
dimethyl 2-dodecylpropanedioate
CID 158514957
methyl 2-methyl-3-oxododecanoate
CID 86063741
3-oxo-2-tetradecylheptadecanoic acid
CID 54574565
(2S)-2-octyl-3-oxododecanoic acid
CID 154046678
2-octanoylhexadecanoic acid
CID 159011592
methyl 2-acetyl-3-oxooctanoate
CID 10976817
methyl 2-fluoro-3-oxododecanoate
CID 141197568

Frequently Asked Questions

What is the IUPAC name of 4-methoxycarbonyl-5-oxodecanoic acid?
The IUPAC name of 4-methoxycarbonyl-5-oxodecanoic acid (CID 162718836) is 4-methoxycarbonyl-5-oxodecanoic acid.
What is the SMILES notation for 4-methoxycarbonyl-5-oxodecanoic acid?
The canonical SMILES for 4-methoxycarbonyl-5-oxodecanoic acid is CCCCCC(=O)C(CCC(=O)O)C(=O)OC.
What is the InChIKey of 4-methoxycarbonyl-5-oxodecanoic acid?
The InChIKey is KNSSMAXVCVNXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-3-4-5-6-10(13)9(12(16)17-2)7-8-11(14)15/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 4-methoxycarbonyl-5-oxodecanoic acid?
4-methoxycarbonyl-5-oxodecanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycarbonyl-5-oxodecanoic acid is sourced from PubChem (CID 162718836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).