6-acetyloxy-3-phenylmethoxyoctadecanoic acid

C27H44O5 — CID 101300663

IUPAC6-acetyloxy-3-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCC(CCC(CC(=O)O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-15-18-25(32-23(2)28)19-20-26(21-27(29)30)31-22-24-16-13-12-14-17-24/h12-14,16-17,25-26H,3-11,15,18-22H2,1-2H3,(H,29,30)
InChIKeyQJLKGWXQPZGWTP-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.07
Rot. Bonds20

About 6-acetyloxy-3-phenylmethoxyoctadecanoic acid

6-acetyloxy-3-phenylmethoxyoctadecanoic acid (PubChem CID 101300663) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 6-acetyloxy-3-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name6-acetyloxy-3-phenylmethoxyoctadecanoic acid
PubChem CID101300663
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name6-acetyloxy-3-phenylmethoxyoctadecanoic acid
SMILESCCCCCCCCCCCCC(CCC(CC(=O)O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-15-18-25(32-23(2)28)19-20-26(21-27(29)30)31-22-24-16-13-12-14-17-24/h12-14,16-17,25-26H,3-11,15,18-22H2,1-2H3,(H,29,30)
InChIKeyQJLKGWXQPZGWTP-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

13-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300677
3-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300759
3-acetyloxy-14-phenylmethoxyoctadecanoic acid
CID 101301031
bis(8-acetyloxy-3-phenylmethoxyoctadecanoate);barium(2+)
CID 101300666
11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
bis(6-acetyloxy-9-phenylmethoxyoctadecanoate);barium(2+)
CID 101300866
bis(4-acetyloxy-10-phenylmethoxyoctadecanoate);barium(2+)
CID 101300896
13-acetyloxy-16-phenylmethoxyoctadecanoic acid
CID 101301119
bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101301008
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457

Frequently Asked Questions

What is the IUPAC name of 6-acetyloxy-3-phenylmethoxyoctadecanoic acid?
The IUPAC name of 6-acetyloxy-3-phenylmethoxyoctadecanoic acid (CID 101300663) is 6-acetyloxy-3-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 6-acetyloxy-3-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 6-acetyloxy-3-phenylmethoxyoctadecanoic acid is CCCCCCCCCCCCC(CCC(CC(=O)O)OCc1ccccc1)OC(C)=O.
What is the InChIKey of 6-acetyloxy-3-phenylmethoxyoctadecanoic acid?
The InChIKey is QJLKGWXQPZGWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-5-6-7-8-9-10-11-15-18-25(32-23(2)28)19-20-26(21-27(29)30)31-22-24-16-13-12-14-17-24/h12-14,16-17,25-26H,3-11,15,18-22H2,1-2H3,(H,29,30).
What are the key properties of 6-acetyloxy-3-phenylmethoxyoctadecanoic acid?
6-acetyloxy-3-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 6-acetyloxy-3-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).