2-pentacosanoyloxybutanoic acid

C29H56O4 — CID 138267114

IUPAC2-pentacosanoyloxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)C(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)33-27(4-2)29(31)32/h27H,3-26H2,1-2H3,(H,31,32)
InChIKeyTUWSGMQMXBFJAA-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.39
Rot. Bonds26

About 2-pentacosanoyloxybutanoic acid

2-pentacosanoyloxybutanoic acid (PubChem CID 138267114) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 2-pentacosanoyloxybutanoic acid.

Molecular Properties

Compound Name2-pentacosanoyloxybutanoic acid
PubChem CID138267114
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name2-pentacosanoyloxybutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)C(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)33-27(4-2)29(31)32/h27H,3-26H2,1-2H3,(H,31,32)
InChIKeyTUWSGMQMXBFJAA-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

2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-octadecanoyloxytetracosanoic acid
CID 133049381
2-hexadecanoyloxypentadecanoic acid
CID 133048852
2-docosanoyloxytetradecanoic acid
CID 133050681
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916
azane;2-decanoyloxyhexanoic acid;hydrate
CID 173345628
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
4-methylsulfanyl-2-octadecanoyloxybutanoic acid
CID 155640314
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635

Frequently Asked Questions

What is the IUPAC name of 2-pentacosanoyloxybutanoic acid?
The IUPAC name of 2-pentacosanoyloxybutanoic acid (CID 138267114) is 2-pentacosanoyloxybutanoic acid.
What is the SMILES notation for 2-pentacosanoyloxybutanoic acid?
The canonical SMILES for 2-pentacosanoyloxybutanoic acid is CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)C(=O)O.
What is the InChIKey of 2-pentacosanoyloxybutanoic acid?
The InChIKey is TUWSGMQMXBFJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(30)33-27(4-2)29(31)32/h27H,3-26H2,1-2H3,(H,31,32).
What are the key properties of 2-pentacosanoyloxybutanoic acid?
2-pentacosanoyloxybutanoic 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 2-pentacosanoyloxybutanoic acid is sourced from PubChem (CID 138267114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).