2-tetradecanoyloxytetradecanoic acid

C28H54O4 — CID 10503916

IUPAC2-tetradecanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)32-26(28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31)
InChIKeyNEHHQHPAVKFSAN-UHFFFAOYSA-N
MW454.74 g/mol
LogP8.99
Rot. Bonds25

About 2-tetradecanoyloxytetradecanoic acid

2-tetradecanoyloxytetradecanoic acid (PubChem CID 10503916) has the molecular formula C28H54O4 and a molecular weight of 454.74 g/mol. Its IUPAC name is 2-tetradecanoyloxytetradecanoic acid.

Molecular Properties

Compound Name2-tetradecanoyloxytetradecanoic acid
PubChem CID10503916
Molecular FormulaC28H54O4
Molecular Weight454.74 g/mol
Exact Mass454.40
IUPAC Name2-tetradecanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)32-26(28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31)
InChIKeyNEHHQHPAVKFSAN-UHFFFAOYSA-N
XLogP8.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 58.99
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
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-[(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoyl]oxyicosanoic acid
CID 134754467

Frequently Asked Questions

What is the IUPAC name of 2-tetradecanoyloxytetradecanoic acid?
The IUPAC name of 2-tetradecanoyloxytetradecanoic acid (CID 10503916) is 2-tetradecanoyloxytetradecanoic acid.
What is the SMILES notation for 2-tetradecanoyloxytetradecanoic acid?
The canonical SMILES for 2-tetradecanoyloxytetradecanoic acid is CCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-tetradecanoyloxytetradecanoic acid?
The InChIKey is NEHHQHPAVKFSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27(29)32-26(28(30)31)24-22-20-18-16-14-12-10-8-6-4-2/h26H,3-25H2,1-2H3,(H,30,31).
What are the key properties of 2-tetradecanoyloxytetradecanoic acid?
2-tetradecanoyloxytetradecanoic acid has a molecular weight of 454.74 g/mol, XLogP of 8.99, 25 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tetradecanoyloxytetradecanoic acid is sourced from PubChem (CID 10503916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).