13-icosanoyloxytetradecanoic acid

C34H66O4 — CID 133049913

IUPAC13-icosanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34(37)38-32(2)29-26-23-20-17-16-18-21-24-27-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyVLEWRVLSTAXQQE-UHFFFAOYSA-N
MW538.90 g/mol
LogP11.34
Rot. Bonds31

About 13-icosanoyloxytetradecanoic acid

13-icosanoyloxytetradecanoic acid (PubChem CID 133049913) has the molecular formula C34H66O4 and a molecular weight of 538.90 g/mol. Its IUPAC name is 13-icosanoyloxytetradecanoic acid.

Molecular Properties

Compound Name13-icosanoyloxytetradecanoic acid
PubChem CID133049913
Molecular FormulaC34H66O4
Molecular Weight538.90 g/mol
Exact Mass538.50
IUPAC Name13-icosanoyloxytetradecanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C34H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34(37)38-32(2)29-26-23-20-17-16-18-21-24-27-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36)
InChIKeyVLEWRVLSTAXQQE-UHFFFAOYSA-N
XLogP11.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.90
LogP ≤ 511.34
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

hexadecanoic acid;octan-2-yl decanoate
CID 175161425
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
5-pentadecanoyloxyhexanoic acid
CID 138134299
henicosan-2-yl hexadecanoate
CID 87097147
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
heptadecan-2-yl tetradecanoate
CID 54293612
octatriacontan-2-yl dodecanoate
CID 174214599
23-[(Z)-icos-11-enoyl]oxytetracosanoic acid
CID 134720560
21-[(Z)-tetracos-15-enoyl]oxydocosanoic acid
CID 134752125
21-[(Z)-hexadec-9-enoyl]oxydocosanoic acid
CID 134782543

Frequently Asked Questions

What is the IUPAC name of 13-icosanoyloxytetradecanoic acid?
The IUPAC name of 13-icosanoyloxytetradecanoic acid (CID 133049913) is 13-icosanoyloxytetradecanoic acid.
What is the SMILES notation for 13-icosanoyloxytetradecanoic acid?
The canonical SMILES for 13-icosanoyloxytetradecanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCC(=O)O.
What is the InChIKey of 13-icosanoyloxytetradecanoic acid?
The InChIKey is VLEWRVLSTAXQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H66O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25-28-31-34(37)38-32(2)29-26-23-20-17-16-18-21-24-27-30-33(35)36/h32H,3-31H2,1-2H3,(H,35,36).
What are the key properties of 13-icosanoyloxytetradecanoic acid?
13-icosanoyloxytetradecanoic acid has a molecular weight of 538.90 g/mol, XLogP of 11.34, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-icosanoyloxytetradecanoic acid is sourced from PubChem (CID 133049913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).