8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid

C32H46O4 — CID 21397410

IUPAC8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid
SMILESCCCCCC(CCCC(CCCCCCC(=O)O)(C(C)=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H46O4/c1-3-4-9-21-30(36-26-28-17-10-7-11-18-28)22-16-25-32(27(2)33,29-19-12-8-13-20-29)24-15-6-5-14-23-31(34)35/h7-8,10-13,17-20,30H,3-6,9,14-16,21-26H2,1-2H3,(H,34,35)
InChIKeyOHYDUOXXQKYXOM-UHFFFAOYSA-N
MW494.72 g/mol
LogP8.27
Rot. Bonds20

About 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid

8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid (PubChem CID 21397410) has the molecular formula C32H46O4 and a molecular weight of 494.72 g/mol. Its IUPAC name is 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid.

Molecular Properties

Compound Name8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid
PubChem CID21397410
Molecular FormulaC32H46O4
Molecular Weight494.72 g/mol
Exact Mass494.34
IUPAC Name8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid
SMILESCCCCCC(CCCC(CCCCCCC(=O)O)(C(C)=O)c1ccccc1)OCc1ccccc1
InChIInChI=1S/C32H46O4/c1-3-4-9-21-30(36-26-28-17-10-7-11-18-28)22-16-25-32(27(2)33,29-19-12-8-13-20-29)24-15-6-5-14-23-31(34)35/h7-8,10-13,17-20,30H,3-6,9,14-16,21-26H2,1-2H3,(H,34,35)
InChIKeyOHYDUOXXQKYXOM-UHFFFAOYSA-N
XLogP8.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 58.27
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

11-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300775
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
12-acetyloxy-5-phenylmethoxyoctadecanoic acid
CID 101300743
5-hydroxy-12-phenylmethoxyoctadecanoic acid
CID 101300355
ethyl 8-acetyl-8-(2-methylphenyl)-12-phenylmethoxyheptadecanoate
CID 21397387
9-hydroxy-4-phenylmethoxyoctadecanoic acid
CID 101300091
14-hydroxy-5-phenylmethoxyoctadecanoic acid
CID 101300135
11-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300469
18-hydroxy-11-phenylmethoxyoctadecanoic acid
CID 101300347
5-hydroxy-15-phenylmethoxyoctadecanoic acid
CID 101300457
18-acetyloxy-6-phenylmethoxyoctadecanoic acid
CID 101300789
2-hydroxy-13-phenylmethoxyoctadecanoic acid
CID 101300383

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid?
The IUPAC name of 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid (CID 21397410) is 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid.
What is the SMILES notation for 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid?
The canonical SMILES for 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid is CCCCCC(CCCC(CCCCCCC(=O)O)(C(C)=O)c1ccccc1)OCc1ccccc1.
What is the InChIKey of 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid?
The InChIKey is OHYDUOXXQKYXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O4/c1-3-4-9-21-30(36-26-28-17-10-7-11-18-28)22-16-25-32(27(2)33,29-19-12-8-13-20-29)24-15-6-5-14-23-31(34)35/h7-8,10-13,17-20,30H,3-6,9,14-16,21-26H2,1-2H3,(H,34,35).
What are the key properties of 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid?
8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid has a molecular weight of 494.72 g/mol, XLogP of 8.27, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-8-phenyl-12-phenylmethoxyheptadecanoic acid is sourced from PubChem (CID 21397410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).