3-acetyloxy-6-phenylmethoxyoctadecanoic acid

C27H44O5 — CID 101300759

IUPAC3-acetyloxy-6-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCC(CCC(CC(=O)O)OC(C)=O)OCc1ccccc1
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-15-18-25(31-22-24-16-13-12-14-17-24)19-20-26(21-27(29)30)32-23(2)28/h12-14,16-17,25-26H,3-11,15,18-22H2,1-2H3,(H,29,30)
InChIKeyXTZJISRDDMPUIP-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.07
Rot. Bonds20

About 3-acetyloxy-6-phenylmethoxyoctadecanoic acid

3-acetyloxy-6-phenylmethoxyoctadecanoic acid (PubChem CID 101300759) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 3-acetyloxy-6-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name3-acetyloxy-6-phenylmethoxyoctadecanoic acid
PubChem CID101300759
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name3-acetyloxy-6-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCC(CCC(CC(=O)O)OC(C)=O)OCc1ccccc1
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-15-18-25(31-22-24-16-13-12-14-17-24)19-20-26(21-27(29)30)32-23(2)28/h12-14,16-17,25-26H,3-11,15,18-22H2,1-2H3,(H,29,30)
InChIKeyXTZJISRDDMPUIP-UHFFFAOYSA-N
XLogP7.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
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

3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663
13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
bis(6-acetyloxy-9-phenylmethoxyoctadecanoate);barium(2+)
CID 101300866
bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
CID 101300666
bis(4-acetyloxy-10-phenylmethoxyoctadecanoate);barium(2+)
CID 101300896
bis(2-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101300994
bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101301008
(3R)-3-acetyloxynonanoic acid
CID 54016264
13-acetyloxy-16-phenylmethoxyoctadecanoic acid
CID 101301119

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-6-phenylmethoxyoctadecanoic acid?
The IUPAC name of 3-acetyloxy-6-phenylmethoxyoctadecanoic acid (CID 101300759) is 3-acetyloxy-6-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 3-acetyloxy-6-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 3-acetyloxy-6-phenylmethoxyoctadecanoic acid is CCCCCCCCCCCCC(CCC(CC(=O)O)OC(C)=O)OCc1ccccc1.
What is the InChIKey of 3-acetyloxy-6-phenylmethoxyoctadecanoic acid?
The InChIKey is XTZJISRDDMPUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-15-18-25(31-22-24-16-13-12-14-17-24)19-20-26(21-27(29)30)32-23(2)28/h12-14,16-17,25-26H,3-11,15,18-22H2,1-2H3,(H,29,30).
What are the key properties of 3-acetyloxy-6-phenylmethoxyoctadecanoic acid?
3-acetyloxy-6-phenylmethoxyoctadecanoic acid has a molecular weight of 448.64 g/mol, XLogP of 7.07, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-6-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).