5-pentadecanoyloxyhexanoic acid

C21H40O4 — CID 138134299

IUPAC5-pentadecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21(24)25-19(2)16-15-17-20(22)23/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyCFGZIPNTYWESII-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.26
Rot. Bonds18

About 5-pentadecanoyloxyhexanoic acid

5-pentadecanoyloxyhexanoic acid (PubChem CID 138134299) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 5-pentadecanoyloxyhexanoic acid.

Molecular Properties

Compound Name5-pentadecanoyloxyhexanoic acid
PubChem CID138134299
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name5-pentadecanoyloxyhexanoic acid
SMILESCCCCCCCCCCCCCCC(=O)OC(C)CCCC(=O)O
InChIInChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21(24)25-19(2)16-15-17-20(22)23/h19H,3-18H2,1-2H3,(H,22,23)
InChIKeyCFGZIPNTYWESII-UHFFFAOYSA-N
XLogP6.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.26
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
13-icosanoyloxytetradecanoic acid
CID 133049913
23-docosanoyloxytetracosanoic acid
CID 133050807
29-tetradecanoyloxytriacontanoic acid
CID 175500043
5-[(Z)-octadec-9-enoyl]oxyhexanoic acid
CID 138269442
5-[(Z)-henicos-11-enoyl]oxyhexanoic acid
CID 138191068
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

Frequently Asked Questions

What is the IUPAC name of 5-pentadecanoyloxyhexanoic acid?
The IUPAC name of 5-pentadecanoyloxyhexanoic acid (CID 138134299) is 5-pentadecanoyloxyhexanoic acid.
What is the SMILES notation for 5-pentadecanoyloxyhexanoic acid?
The canonical SMILES for 5-pentadecanoyloxyhexanoic acid is CCCCCCCCCCCCCCC(=O)OC(C)CCCC(=O)O.
What is the InChIKey of 5-pentadecanoyloxyhexanoic acid?
The InChIKey is CFGZIPNTYWESII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-21(24)25-19(2)16-15-17-20(22)23/h19H,3-18H2,1-2H3,(H,22,23).
What are the key properties of 5-pentadecanoyloxyhexanoic acid?
5-pentadecanoyloxyhexanoic acid has a molecular weight of 356.55 g/mol, XLogP of 6.26, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pentadecanoyloxyhexanoic acid is sourced from PubChem (CID 138134299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).