3-tridecanoyloxyundecanoic acid

C24H46O4 — CID 171117589

IUPAC3-tridecanoyloxyundecanoic acid
SMILESCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-12-13-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)
InChIKeyUZFKODOFFUVDTF-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.43
Rot. Bonds21

About 3-tridecanoyloxyundecanoic acid

3-tridecanoyloxyundecanoic acid (PubChem CID 171117589) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 3-tridecanoyloxyundecanoic acid.

Molecular Properties

Compound Name3-tridecanoyloxyundecanoic acid
PubChem CID171117589
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name3-tridecanoyloxyundecanoic acid
SMILESCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O
InChIInChI=1S/C24H46O4/c1-3-5-7-9-11-12-13-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26)
InChIKeyUZFKODOFFUVDTF-UHFFFAOYSA-N
XLogP7.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.43
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-tetradecanoyloxydodecanoic acid
CID 171117412
3-nonanoyloxydodecanoic acid
CID 171117444
3-icosanoyloxynonanoic acid
CID 171117466
(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-tridecanoyloxyundecanoic acid?
The IUPAC name of 3-tridecanoyloxyundecanoic acid (CID 171117589) is 3-tridecanoyloxyundecanoic acid.
What is the SMILES notation for 3-tridecanoyloxyundecanoic acid?
The canonical SMILES for 3-tridecanoyloxyundecanoic acid is CCCCCCCCCCCCC(=O)OC(CCCCCCCC)CC(=O)O.
What is the InChIKey of 3-tridecanoyloxyundecanoic acid?
The InChIKey is UZFKODOFFUVDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-3-5-7-9-11-12-13-14-16-18-20-24(27)28-22(21-23(25)26)19-17-15-10-8-6-4-2/h22H,3-21H2,1-2H3,(H,25,26).
What are the key properties of 3-tridecanoyloxyundecanoic acid?
3-tridecanoyloxyundecanoic acid has a molecular weight of 398.63 g/mol, XLogP of 7.43, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tridecanoyloxyundecanoic acid is sourced from PubChem (CID 171117589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).