5-icosanoyloxyheptanoic acid

C27H52O4 — CID 138303172

IUPAC5-icosanoyloxyheptanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(4-2)22-21-23-26(28)29/h25H,3-24H2,1-2H3,(H,28,29)
InChIKeyYCUISSCHHUTVLB-UHFFFAOYSA-N
MW440.71 g/mol
LogP8.60
Rot. Bonds24

About 5-icosanoyloxyheptanoic acid

5-icosanoyloxyheptanoic acid (PubChem CID 138303172) has the molecular formula C27H52O4 and a molecular weight of 440.71 g/mol. Its IUPAC name is 5-icosanoyloxyheptanoic acid.

Molecular Properties

Compound Name5-icosanoyloxyheptanoic acid
PubChem CID138303172
Molecular FormulaC27H52O4
Molecular Weight440.71 g/mol
Exact Mass440.39
IUPAC Name5-icosanoyloxyheptanoic acid
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O
InChIInChI=1S/C27H52O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(4-2)22-21-23-26(28)29/h25H,3-24H2,1-2H3,(H,28,29)
InChIKeyYCUISSCHHUTVLB-UHFFFAOYSA-N
XLogP8.60
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.71
LogP ≤ 58.60
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
13-tetradecanoyloxypentadecanoic acid
CID 133048378
15-octadecanoyloxyheptadecanoic acid
CID 133049342
(5S)-5-hexadecanoyloxyoctadecanoic acid
CID 124641662
5-tetradecanoyloxyicosanoic acid
CID 133048412
5-octadecanoyloxyhexadecanoic acid
CID 126457344
5-tetradecanoyloxypentadecanoic acid
CID 133048370
5-[(Z)-tetracos-13-enoyl]oxyheptanoic acid
CID 138170609
5-pentadecanoyloxyoctanoic acid
CID 138222563
7-heptadecanoyloxytridecanoic acid
CID 138133649

Frequently Asked Questions

What is the IUPAC name of 5-icosanoyloxyheptanoic acid?
The IUPAC name of 5-icosanoyloxyheptanoic acid (CID 138303172) is 5-icosanoyloxyheptanoic acid.
What is the SMILES notation for 5-icosanoyloxyheptanoic acid?
The canonical SMILES for 5-icosanoyloxyheptanoic acid is CCCCCCCCCCCCCCCCCCCC(=O)OC(CC)CCCC(=O)O.
What is the InChIKey of 5-icosanoyloxyheptanoic acid?
The InChIKey is YCUISSCHHUTVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27(30)31-25(4-2)22-21-23-26(28)29/h25H,3-24H2,1-2H3,(H,28,29).
What are the key properties of 5-icosanoyloxyheptanoic acid?
5-icosanoyloxyheptanoic acid has a molecular weight of 440.71 g/mol, XLogP of 8.60, 24 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-icosanoyloxyheptanoic acid is sourced from PubChem (CID 138303172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).