12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid

C30H58O4 — CID 141458409

IUPAC12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid
SMILESCCCCCCCCCCC(OC(=O)CCCCCCCCCCC(=O)O)C(CC)CCCC
InChIInChI=1S/C30H58O4/c1-4-7-9-10-11-14-17-20-24-28(27(6-3)23-8-5-2)34-30(33)26-22-19-16-13-12-15-18-21-25-29(31)32/h27-28H,4-26H2,1-3H3,(H,31,32)
InChIKeyFOVNWWBSCILIJI-UHFFFAOYSA-N
MW482.79 g/mol
LogP9.63
Rot. Bonds26

About 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid

12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid (PubChem CID 141458409) has the molecular formula C30H58O4 and a molecular weight of 482.79 g/mol. Its IUPAC name is 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid.

Molecular Properties

Compound Name12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid
PubChem CID141458409
Molecular FormulaC30H58O4
Molecular Weight482.79 g/mol
Exact Mass482.43
IUPAC Name12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid
SMILESCCCCCCCCCCC(OC(=O)CCCCCCCCCCC(=O)O)C(CC)CCCC
InChIInChI=1S/C30H58O4/c1-4-7-9-10-11-14-17-20-24-28(27(6-3)23-8-5-2)34-30(33)26-22-19-16-13-12-15-18-21-25-29(31)32/h27-28H,4-26H2,1-3H3,(H,31,32)
InChIKeyFOVNWWBSCILIJI-UHFFFAOYSA-N
XLogP9.63
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.79
LogP ≤ 59.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(5-ethyloctadecan-6-yloxy)-12-oxododecanoic acid
CID 141458403
6-(7-hexylhexadecan-8-yloxy)-6-oxohexanoic acid
CID 175332493
16-hexadecanoyloxyicosanoic acid
CID 133048898
20-tetradecanoyloxytetracosanoic acid
CID 133048465
18-hexadecanoyloxydocosanoic acid
CID 133048918
7-decanoyloxyundecanoic acid
CID 138196839
20-octadecanoyloxytetracosanoic acid
CID 133049399
13-docosanoyloxyheptadecanoic acid
CID 133050731
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342

Frequently Asked Questions

What is the IUPAC name of 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid?
The IUPAC name of 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid (CID 141458409) is 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid.
What is the SMILES notation for 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid?
The canonical SMILES for 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid is CCCCCCCCCCC(OC(=O)CCCCCCCCCCC(=O)O)C(CC)CCCC.
What is the InChIKey of 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid?
The InChIKey is FOVNWWBSCILIJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O4/c1-4-7-9-10-11-14-17-20-24-28(27(6-3)23-8-5-2)34-30(33)26-22-19-16-13-12-15-18-21-25-29(31)32/h27-28H,4-26H2,1-3H3,(H,31,32).
What are the key properties of 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid?
12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid has a molecular weight of 482.79 g/mol, XLogP of 9.63, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(5-ethylhexadecan-6-yloxy)-12-oxododecanoic acid is sourced from PubChem (CID 141458409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).