8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid

C23H34O6 — CID 22759273

IUPAC8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
SMILESCC(=O)c1cccc(OCC(O)CCCC(CCCCCCC(=O)O)C(C)=O)c1
InChIInChI=1S/C23H34O6/c1-17(24)19(9-5-3-4-6-14-23(27)28)10-7-12-21(26)16-29-22-13-8-11-20(15-22)18(2)25/h8,11,13,15,19,21,26H,3-7,9-10,12,14,16H2,1-2H3,(H,27,28)
InChIKeyIECJLGHJJODDQO-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.43
Rot. Bonds16

About 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid

8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid (PubChem CID 22759273) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid.

Molecular Properties

Compound Name8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
PubChem CID22759273
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Name8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
SMILESCC(=O)c1cccc(OCC(O)CCCC(CCCCCCC(=O)O)C(C)=O)c1
InChIInChI=1S/C23H34O6/c1-17(24)19(9-5-3-4-6-14-23(27)28)10-7-12-21(26)16-29-22-13-8-11-20(15-22)18(2)25/h8,11,13,15,19,21,26H,3-7,9-10,12,14,16H2,1-2H3,(H,27,28)
InChIKeyIECJLGHJJODDQO-UHFFFAOYSA-N
XLogP4.43
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
CID 22759222
(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
CID 70628652
8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
CID 22759250
ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate
CID 22759213
1-[3-[3-(diethylamino)-2-hydroxypropoxy]phenyl]ethanone
CID 110877527
4-(3-acetylphenoxy)pentanoic acid
CID 62213253
1-[3-(3-bromo-2-methylpropoxy)phenyl]ethanone
CID 64996193
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
1-[3-[(2S)-2-hydroxy-3-(2,4,4-trimethylpentan-2-ylamino)propoxy]phenyl]ethanone
CID 26002455
(8S,12R)-8-acetyl-12-hydroxytridecanoic acid
CID 129396183
3-[4-(3-acetylphenoxy)butanoyl-methylamino]propanoic acid
CID 119232841
1-[3-[3-[(2-chlorophenyl)methoxy]-2-hydroxypropoxy]phenyl]ethanone
CID 109414078

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid?
The IUPAC name of 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid (CID 22759273) is 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid.
What is the SMILES notation for 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid?
The canonical SMILES for 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid is CC(=O)c1cccc(OCC(O)CCCC(CCCCCCC(=O)O)C(C)=O)c1.
What is the InChIKey of 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid?
The InChIKey is IECJLGHJJODDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-17(24)19(9-5-3-4-6-14-23(27)28)10-7-12-21(26)16-29-22-13-8-11-20(15-22)18(2)25/h8,11,13,15,19,21,26H,3-7,9-10,12,14,16H2,1-2H3,(H,27,28).
What are the key properties of 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid?
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid has a molecular weight of 406.52 g/mol, XLogP of 4.43, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid is sourced from PubChem (CID 22759273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).