2-pentadecanoyloxytetradecanoic acid

C29H56O4 — CID 133048599

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

About 2-pentadecanoyloxytetradecanoic acid

2-pentadecanoyloxytetradecanoic acid (PubChem CID 133048599) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 2-pentadecanoyloxytetradecanoic acid.

Molecular Properties

Compound Name2-pentadecanoyloxytetradecanoic acid
PubChem CID133048599
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name2-pentadecanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(30)33-27(29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,31,32)
InChIKeyKATGYNGNQOXDQK-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-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
2-[(Z)-heptadec-10-enoyl]oxytetradecanoic acid
CID 134785536
2-[(Z)-nonadec-10-enoyl]oxydocosanoic acid
CID 171117635
2-[(Z)-octadec-9-enoyl]oxytetracosanoic acid
CID 134757105
2-[(Z)-hexadec-9-enoyl]oxyicosanoic acid
CID 134774812
2-pentacosanoyloxybutanoic acid
CID 138267114
2-[(13Z,16Z)-docosa-13,16-dienoyl]oxyoctadecanoic acid
CID 134737432

Frequently Asked Questions

What is the IUPAC name of 2-pentadecanoyloxytetradecanoic acid?
The IUPAC name of 2-pentadecanoyloxytetradecanoic acid (CID 133048599) is 2-pentadecanoyloxytetradecanoic acid.
What is the SMILES notation for 2-pentadecanoyloxytetradecanoic acid?
The canonical SMILES for 2-pentadecanoyloxytetradecanoic acid is CCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-pentadecanoyloxytetradecanoic acid?
The InChIKey is KATGYNGNQOXDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28(30)33-27(29(31)32)25-23-21-19-17-14-12-10-8-6-4-2/h27H,3-26H2,1-2H3,(H,31,32).
What are the key properties of 2-pentadecanoyloxytetradecanoic acid?
2-pentadecanoyloxytetradecanoic 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-pentadecanoyloxytetradecanoic acid is sourced from PubChem (CID 133048599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).