8-acetyl-12-hydroxy-14-phenyltetradecanoic acid

C22H34O4 — CID 90673282

IUPAC8-acetyl-12-hydroxy-14-phenyltetradecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)CCc1ccccc1
InChIInChI=1S/C22H34O4/c1-18(23)20(12-7-2-3-8-15-22(25)26)13-9-14-21(24)17-16-19-10-5-4-6-11-19/h4-6,10-11,20-21,24H,2-3,7-9,12-17H2,1H3,(H,25,26)
InChIKeyDJCMOAQEGWWEJG-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.78
Rot. Bonds15

About 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid

8-acetyl-12-hydroxy-14-phenyltetradecanoic acid (PubChem CID 90673282) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid.

Molecular Properties

Compound Name8-acetyl-12-hydroxy-14-phenyltetradecanoic acid
PubChem CID90673282
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name8-acetyl-12-hydroxy-14-phenyltetradecanoic acid
SMILESCC(=O)C(CCCCCCC(=O)O)CCCC(O)CCc1ccccc1
InChIInChI=1S/C22H34O4/c1-18(23)20(12-7-2-3-8-15-22(25)26)13-9-14-21(24)17-16-19-10-5-4-6-11-19/h4-6,10-11,20-21,24H,2-3,7-9,12-17H2,1H3,(H,25,26)
InChIKeyDJCMOAQEGWWEJG-UHFFFAOYSA-N
XLogP4.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid?
The IUPAC name of 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid (CID 90673282) is 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid.
What is the SMILES notation for 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid?
The canonical SMILES for 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid is CC(=O)C(CCCCCCC(=O)O)CCCC(O)CCc1ccccc1.
What is the InChIKey of 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid?
The InChIKey is DJCMOAQEGWWEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-18(23)20(12-7-2-3-8-15-22(25)26)13-9-14-21(24)17-16-19-10-5-4-6-11-19/h4-6,10-11,20-21,24H,2-3,7-9,12-17H2,1H3,(H,25,26).
What are the key properties of 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid?
8-acetyl-12-hydroxy-14-phenyltetradecanoic acid has a molecular weight of 362.51 g/mol, XLogP of 4.78, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-12-hydroxy-14-phenyltetradecanoic acid is sourced from PubChem (CID 90673282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).