13-acetyloxy-3-phenylmethoxyoctadecanoic acid

C27H44O5 — CID 101300677

IUPAC13-acetyloxy-3-phenylmethoxyoctadecanoic acid
SMILESCCCCCC(CCCCCCCCCC(CC(=O)O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C27H44O5/c1-3-4-11-18-25(32-23(2)28)19-14-8-6-5-7-9-15-20-26(21-27(29)30)31-22-24-16-12-10-13-17-24/h10,12-13,16-17,25-26H,3-9,11,14-15,18-22H2,1-2H3,(H,29,30)
InChIKeyMXMDIIBQVXLRDQ-UHFFFAOYSA-N
MW448.64 g/mol
LogP7.07
Rot. Bonds20

About 13-acetyloxy-3-phenylmethoxyoctadecanoic acid

13-acetyloxy-3-phenylmethoxyoctadecanoic acid (PubChem CID 101300677) has the molecular formula C27H44O5 and a molecular weight of 448.64 g/mol. Its IUPAC name is 13-acetyloxy-3-phenylmethoxyoctadecanoic acid.

Molecular Properties

Compound Name13-acetyloxy-3-phenylmethoxyoctadecanoic acid
PubChem CID101300677
Molecular FormulaC27H44O5
Molecular Weight448.64 g/mol
Exact Mass448.32
IUPAC Name13-acetyloxy-3-phenylmethoxyoctadecanoic acid
SMILESCCCCCC(CCCCCCCCCC(CC(=O)O)OCc1ccccc1)OC(C)=O
InChIInChI=1S/C27H44O5/c1-3-4-11-18-25(32-23(2)28)19-14-8-6-5-7-9-15-20-26(21-27(29)30)31-22-24-16-12-10-13-17-24/h10,12-13,16-17,25-26H,3-9,11,14-15,18-22H2,1-2H3,(H,29,30)
InChIKeyMXMDIIBQVXLRDQ-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

6-acetyloxy-3-phenylmethoxyoctadecanoic acid
CID 101300663
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(4-acetyloxy-10-phenylmethoxyoctadecanoate);barium(2+)
CID 101300896
bis(9-acetyloxy-13-phenylmethoxyoctadecanoate);barium(2+)
CID 101301008
bis(6-acetyloxy-9-phenylmethoxyoctadecanoate);barium(2+)
CID 101300866
15-hydroxy-3-phenylmethoxyoctadecanoic acid
CID 101300069
(3S)-3-(phenylmethoxymethoxy)tetradecanoic acid
CID 56629457
bis(7-acetyloxy-2-phenylmethoxyoctadecanoate);barium(2+)
CID 101300630

Frequently Asked Questions

What is the IUPAC name of 13-acetyloxy-3-phenylmethoxyoctadecanoic acid?
The IUPAC name of 13-acetyloxy-3-phenylmethoxyoctadecanoic acid (CID 101300677) is 13-acetyloxy-3-phenylmethoxyoctadecanoic acid.
What is the SMILES notation for 13-acetyloxy-3-phenylmethoxyoctadecanoic acid?
The canonical SMILES for 13-acetyloxy-3-phenylmethoxyoctadecanoic acid is CCCCCC(CCCCCCCCCC(CC(=O)O)OCc1ccccc1)OC(C)=O.
What is the InChIKey of 13-acetyloxy-3-phenylmethoxyoctadecanoic acid?
The InChIKey is MXMDIIBQVXLRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O5/c1-3-4-11-18-25(32-23(2)28)19-14-8-6-5-7-9-15-20-26(21-27(29)30)31-22-24-16-12-10-13-17-24/h10,12-13,16-17,25-26H,3-9,11,14-15,18-22H2,1-2H3,(H,29,30).
What are the key properties of 13-acetyloxy-3-phenylmethoxyoctadecanoic acid?
13-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 13-acetyloxy-3-phenylmethoxyoctadecanoic acid is sourced from PubChem (CID 101300677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).