13-tetradecanoyloxypentadecanoic acid

C29H56O4 — CID 133048378

IUPAC13-tetradecanoyloxypentadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-14-17-20-23-26-29(32)33-27(4-2)24-21-18-15-12-11-13-16-19-22-25-28(30)31/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyJESCPRQMMHZYMZ-UHFFFAOYSA-N
MW468.76 g/mol
LogP9.39
Rot. Bonds26

About 13-tetradecanoyloxypentadecanoic acid

13-tetradecanoyloxypentadecanoic acid (PubChem CID 133048378) has the molecular formula C29H56O4 and a molecular weight of 468.76 g/mol. Its IUPAC name is 13-tetradecanoyloxypentadecanoic acid.

Molecular Properties

Compound Name13-tetradecanoyloxypentadecanoic acid
PubChem CID133048378
Molecular FormulaC29H56O4
Molecular Weight468.76 g/mol
Exact Mass468.42
IUPAC Name13-tetradecanoyloxypentadecanoic acid
SMILESCCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-14-17-20-23-26-29(32)33-27(4-2)24-21-18-15-12-11-13-16-19-22-25-28(30)31/h27H,3-26H2,1-2H3,(H,30,31)
InChIKeyJESCPRQMMHZYMZ-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

6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
12-heptadecanoyloxytetradecanoic acid
CID 133049066
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
15-octadecanoyloxyheptadecanoic acid
CID 133049342
5-icosanoyloxyheptanoic acid
CID 138303172
9-tridecanoyloxytricosanoic acid
CID 138304603
12-tetradecanoyloxyheptadecanoic acid
CID 133048404
10-pentadecanoyloxytetracosanoic acid
CID 133048699
12-icosanoyloxydocosanoic acid
CID 133049999
9-oxo-9-pentadecan-8-yloxynonanoic acid
CID 129232477
8-undecanoyloxytetradecanoic acid
CID 138232989
9-henicosanoyloxyhenicosanoic acid
CID 138240235

Frequently Asked Questions

What is the IUPAC name of 13-tetradecanoyloxypentadecanoic acid?
The IUPAC name of 13-tetradecanoyloxypentadecanoic acid (CID 133048378) is 13-tetradecanoyloxypentadecanoic acid.
What is the SMILES notation for 13-tetradecanoyloxypentadecanoic acid?
The canonical SMILES for 13-tetradecanoyloxypentadecanoic acid is CCCCCCCCCCCCCC(=O)OC(CC)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-tetradecanoyloxypentadecanoic acid?
The InChIKey is JESCPRQMMHZYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56O4/c1-3-5-6-7-8-9-10-14-17-20-23-26-29(32)33-27(4-2)24-21-18-15-12-11-13-16-19-22-25-28(30)31/h27H,3-26H2,1-2H3,(H,30,31).
What are the key properties of 13-tetradecanoyloxypentadecanoic acid?
13-tetradecanoyloxypentadecanoic 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 13-tetradecanoyloxypentadecanoic acid is sourced from PubChem (CID 133048378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).