18-acetyloxy-5-phenylmethoxyoctadecanoic acid

C27H44O5 — CID 101300755

IUPAC18-acetyloxy-5-phenylmethoxyoctadecanoic acid
SMILESCC(=O)OCCCCCCCCCCCCCC(CCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C27H44O5/c1-24(28)31-22-15-10-8-6-4-2-3-5-7-9-14-19-26(20-16-21-27(29)30)32-23-25-17-12-11-13-18-25/h11-13,17-18,26H,2-10,14-16,19-23H2,1H3,(H,29,30)
InChIKeyCEDWLQPQRGAPNJ-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.07
Rot. Bonds21

About 18-acetyloxy-5-phenylmethoxyoctadecanoic acid

18-acetyloxy-5-phenylmethoxyoctadecanoic acid (PubChem CID 101300755) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 18-acetyloxy-5-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name18-acetyloxy-5-phenylmethoxyoctadecanoic acid
PubChem CID101300755
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name18-acetyloxy-5-phenylmethoxyoctadecanoic acid
SMILESCC(=O)OCCCCCCCCCCCCCC(CCCC(=O)O)OCc1ccccc1
InChIInChI=1S/C27H44O5/c1-24(28)31-22-15-10-8-6-4-2-3-5-7-9-14-19-26(20-16-21-27(29)30)32-23-25-17-12-11-13-18-25/h11-13,17-18,26H,2-10,14-16,19-23H2,1H3,(H,29,30)
InChIKeyCEDWLQPQRGAPNJ-UHFFFAOYSA-N
XLogP7.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.64
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

18-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300789
bis(18-acetyloxy-15-phenylmethoxyoctadecanoate);barium(2+)
CID 101301094
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
bis(18-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
CID 101300686
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
18-hydroxy-11-phenylmethoxyoctadecanoic acid
CID 101300347
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
5-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300457
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
13-acetyloxy-16-phenylmethoxyoctadecanoic acid
CID 101301119
16-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300105
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469

Frequently Asked Questions

What is the IUPAC name of 18-acetyloxy-5-phenylmethoxyoctadecanoic acid?
The IUPAC name of 18-acetyloxy-5-phenylmethoxyoctadecanoic acid (CID 101300755) is 18-acetyloxy-5-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 18-acetyloxy-5-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 18-acetyloxy-5-phenylmethoxyoctadecanoic acid is CC(=O)OCCCCCCCCCCCCCC(CCCC(=O)O)OCc1ccccc1.
What is the InChIKey of 18-acetyloxy-5-phenylmethoxyoctadecanoic acid?
The InChIKey is CEDWLQPQRGAPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-24(28)31-22-15-10-8-6-4-2-3-5-7-9-14-19-26(20-16-21-27(29)30)32-23-25-17-12-11-13-18-25/h11-13,17-18,26H,2-10,14-16,19-23H2,1H3,(H,29,30).
What are the key properties of 18-acetyloxy-5-phenylmethoxyoctadecanoic acid?
18-acetyloxy-5-phenylmethoxyoctadecanoic acid has a molecular weight of 448.64 g/mol, XLogP of 7.07, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-acetyloxy-5-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).