7-decanoyloxyundecanoic acid

C21H40O4 — CID 138196839

IUPAC7-decanoyloxyundecanoic acid
SMILESCCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O
InChIInChI=1S/C21H40O4/c1-3-5-7-8-9-10-14-18-21(24)25-19(15-6-4-2)16-12-11-13-17-20(22)23/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyKRPUSZNDUMOZGX-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.26
Rot. Bonds18

About 7-decanoyloxyundecanoic acid

7-decanoyloxyundecanoic acid (PubChem CID 138196839) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 7-decanoyloxyundecanoic acid.

Molecular Properties

Compound Name7-decanoyloxyundecanoic acid
PubChem CID138196839
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name7-decanoyloxyundecanoic acid
SMILESCCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O
InChIInChI=1S/C21H40O4/c1-3-5-7-8-9-10-14-18-21(24)25-19(15-6-4-2)16-12-11-13-17-20(22)23/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyKRPUSZNDUMOZGX-UHFFFAOYSA-N
XLogP6.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

20-tetradecanoyloxytetracosanoic acid
CID 133048465
18-hexadecanoyloxydocosanoic acid
CID 133048918
16-hexadecanoyloxyicosanoic acid
CID 133048898
20-octadecanoyloxytetracosanoic acid
CID 133049399
13-docosanoyloxyheptadecanoic acid
CID 133050731
9-docosanoyloxyoctadecanoic acid
CID 133050740
9-heptadecan-9-yloxy-9-oxononanoic acid
CID 129217996
8-heptadecanoyloxypentadecanoic acid
CID 133049074
9-heptanoyloxyheptadecanoic acid
CID 138219104
10-tetracosanoyloxyoctadecanoic acid
CID 133051649
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 7-decanoyloxyundecanoic acid?
The IUPAC name of 7-decanoyloxyundecanoic acid (CID 138196839) is 7-decanoyloxyundecanoic acid.
What is the SMILES notation for 7-decanoyloxyundecanoic acid?
The canonical SMILES for 7-decanoyloxyundecanoic acid is CCCCCCCCCC(=O)OC(CCCC)CCCCCC(=O)O.
What is the InChIKey of 7-decanoyloxyundecanoic acid?
The InChIKey is KRPUSZNDUMOZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-5-7-8-9-10-14-18-21(24)25-19(15-6-4-2)16-12-11-13-17-20(22)23/h19H,3-18H2,1-2H3,(H,22,23).
What are the key properties of 7-decanoyloxyundecanoic acid?
7-decanoyloxyundecanoic acid has a molecular weight of 356.55 g/mol, XLogP of 6.26, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decanoyloxyundecanoic acid is sourced from PubChem (CID 138196839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).