3-tetradecanoyloxydodecanoic acid

C26H50O4 — CID 171117412

IUPAC3-tetradecanoyloxydodecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-12-13-14-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-15-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28)
InChIKeyAZVJDXJKZUZUEE-UHFFFAOYSA-N
MW426.68 g/mol
LogP8.21
Rot. Bonds23

About 3-tetradecanoyloxydodecanoic acid

3-tetradecanoyloxydodecanoic acid (PubChem CID 171117412) has the molecular formula C26H50O4 and a molecular weight of 426.68 g/mol. Its IUPAC name is 3-tetradecanoyloxydodecanoic acid.

Molecular Properties

Compound Name3-tetradecanoyloxydodecanoic acid
PubChem CID171117412
Molecular FormulaC26H50O4
Molecular Weight426.68 g/mol
Exact Mass426.37
IUPAC Name3-tetradecanoyloxydodecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O
InChIInChI=1S/C26H50O4/c1-3-5-7-9-11-12-13-14-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-15-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28)
InChIKeyAZVJDXJKZUZUEE-UHFFFAOYSA-N
XLogP8.21
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.68
LogP ≤ 58.21
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

3-pentadecanoyloxydodecanoic acid
CID 171117414
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
3-tridecanoyloxyundecanoic acid
CID 171117589
(3R)-3-nonanoyloxytetradecanoic acid
CID 54008856
3-dodecanoyloxyhexanoic acid
CID 171117373
3-heptadecanoyloxyhexanoic acid
CID 171117383
3-[(Z)-nonadec-10-enoyl]oxytridecanoic acid
CID 171117562
3-[(Z)-docos-13-enoyl]oxydodecanoic acid
CID 171117432
3-[(Z)-icos-11-enoyl]oxyhexadecanoic acid
CID 134760037
3-[(Z)-pentadec-9-enoyl]oxyundecanoic acid
CID 171117594
3-[(Z)-heptadec-10-enoyl]oxydocosanoic acid
CID 134775732

Frequently Asked Questions

What is the IUPAC name of 3-tetradecanoyloxydodecanoic acid?
The IUPAC name of 3-tetradecanoyloxydodecanoic acid (CID 171117412) is 3-tetradecanoyloxydodecanoic acid.
What is the SMILES notation for 3-tetradecanoyloxydodecanoic acid?
The canonical SMILES for 3-tetradecanoyloxydodecanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-tetradecanoyloxydodecanoic acid?
The InChIKey is AZVJDXJKZUZUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O4/c1-3-5-7-9-11-12-13-14-16-18-20-22-26(29)30-24(23-25(27)28)21-19-17-15-10-8-6-4-2/h24H,3-23H2,1-2H3,(H,27,28).
What are the key properties of 3-tetradecanoyloxydodecanoic acid?
3-tetradecanoyloxydodecanoic acid has a molecular weight of 426.68 g/mol, XLogP of 8.21, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tetradecanoyloxydodecanoic acid is sourced from PubChem (CID 171117412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).