8-carboxyoxyundecanoic acid

C12H22O5 — CID 11053939

IUPAC8-carboxyoxyundecanoic acid
SMILESCCCC(CCCCCCC(=O)O)OC(=O)O
InChIInChI=1S/C12H22O5/c1-2-7-10(17-12(15)16)8-5-3-4-6-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyBJQKBCXLCSJGEG-UHFFFAOYSA-N
MW246.30 g/mol
LogP3.27
Rot. Bonds10

About 8-carboxyoxyundecanoic acid

8-carboxyoxyundecanoic acid (PubChem CID 11053939) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is 8-carboxyoxyundecanoic acid.

Molecular Properties

Compound Name8-carboxyoxyundecanoic acid
PubChem CID11053939
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name8-carboxyoxyundecanoic acid
SMILESCCCC(CCCCCCC(=O)O)OC(=O)O
InChIInChI=1S/C12H22O5/c1-2-7-10(17-12(15)16)8-5-3-4-6-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKeyBJQKBCXLCSJGEG-UHFFFAOYSA-N
XLogP3.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

nonadecan-4-yl hydrogen carbonate
CID 87300318
21-tetracosanoyloxytetracosanoic acid
CID 133051713
14-tetradecanoyloxyheptadecanoic acid
CID 133048406
7-hexadecanoyloxydecanoic acid
CID 138202190
11-tetradecanoyloxytetradecanoic acid
CID 133048364
13-tetracosanoyloxyhexadecanoic acid
CID 133051623
14-heptadecanoyloxyheptadecanoic acid
CID 133049107
heptadecan-9-yl hydrogen carbonate
CID 18183422
hexacosan-8-yl hydrogen carbonate
CID 87300461
heptacosan-14-yl hydrogen carbonate
CID 87148310
icosan-10-yl hydrogen carbonate
CID 151448549
tricosan-7-yl hydrogen carbonate
CID 87300503

Frequently Asked Questions

What is the IUPAC name of 8-carboxyoxyundecanoic acid?
The IUPAC name of 8-carboxyoxyundecanoic acid (CID 11053939) is 8-carboxyoxyundecanoic acid.
What is the SMILES notation for 8-carboxyoxyundecanoic acid?
The canonical SMILES for 8-carboxyoxyundecanoic acid is CCCC(CCCCCCC(=O)O)OC(=O)O.
What is the InChIKey of 8-carboxyoxyundecanoic acid?
The InChIKey is BJQKBCXLCSJGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O5/c1-2-7-10(17-12(15)16)8-5-3-4-6-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 8-carboxyoxyundecanoic acid?
8-carboxyoxyundecanoic acid has a molecular weight of 246.30 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carboxyoxyundecanoic acid is sourced from PubChem (CID 11053939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).