3-icosanoyloxynonanoic acid

C29H56O4 — CID 171117466

IUPAC3-icosanoyloxynonanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-29(32)33-27(26-28(30)31)24-22-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyDDANMUIOIZVYFA-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.39
Rot. Bonds26

About 3-icosanoyloxynonanoic acid

3-icosanoyloxynonanoic acid (PubChem CID 171117466) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 3-icosanoyloxynonanoic acid.

Molecular Properties

Compound Name3-icosanoyloxynonanoic acid
PubChem CID171117466
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name3-icosanoyloxynonanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-29(32)33-27(26-28(30)31)24-22-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyDDANMUIOIZVYFA-UHFFFAOYSA-N
XLogP9.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds26
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 59.39
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-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-icosanoyloxynonanoic acid?
The IUPAC name of 3-icosanoyloxynonanoic acid (CID 171117466) is 3-icosanoyloxynonanoic acid.
What is the SMILES notation for 3-icosanoyloxynonanoic acid?
The canonical SMILES for 3-icosanoyloxynonanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CC(=O)O.
What is the InChIKey of 3-icosanoyloxynonanoic acid?
The InChIKey is DDANMUIOIZVYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-29(32)33-27(26-28(30)31)24-22-8-6-4-2/h27H,3-26H2,1-2H3,(H,30,31).
What are the key properties of 3-icosanoyloxynonanoic acid?
3-icosanoyloxynonanoic acid has a molecular weight of 468.76 g/mol, XLogP of 9.39, 26 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-icosanoyloxynonanoic acid is sourced from PubChem (CID 171117466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).