(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid

C23H35NO5 — CID 70628899

IUPAC(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid
SMILESCC(=O)C(C/C=C\CCCC(=O)O)CCCC(O)COc1cccc(N(C)C)c1
InChIInChI=1S/C23H35NO5/c1-18(25)19(10-6-4-5-7-15-23(27)28)11-8-13-21(26)17-29-22-14-9-12-20(16-22)24(2)3/h4,6,9,12,14,16,19,21,26H,5,7-8,10-11,13,15,17H2,1-3H3,(H,27,28)/b6-4-
InChIKeyGMAVGYOZTVLIFX-XQRVVYSFSA-N
MW405.54 g/mol
LogP4.07
Rot. Bonds15

About (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid

(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid (PubChem CID 70628899) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid.

Molecular Properties

Compound Name(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid
PubChem CID70628899
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Name(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid
SMILESCC(=O)C(C/C=C\CCCC(=O)O)CCCC(O)COc1cccc(N(C)C)c1
InChIInChI=1S/C23H35NO5/c1-18(25)19(10-6-4-5-7-15-23(27)28)11-8-13-21(26)17-29-22-14-9-12-20(16-22)24(2)3/h4,6,9,12,14,16,19,21,26H,5,7-8,10-11,13,15,17H2,1-3H3,(H,27,28)/b6-4-
InChIKeyGMAVGYOZTVLIFX-XQRVVYSFSA-N
XLogP4.07
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridec-5-enoic acid
CID 70628652
(Z)-13-(3-ethylphenoxy)-12-hydroxy-8-(1-hydroxyethyl)tridec-5-enoic acid
CID 70628780
8-acetyl-13-(3-acetylphenoxy)-12-hydroxytridecanoic acid
CID 22759273
3-amino-4-[3-(dimethylamino)phenoxy]butanoic acid
CID 112511325
3-[2-[3-(dimethylamino)phenoxy]ethyl-methylamino]propanoic acid
CID 82224178
8-acetyl-13-(2-fluorophenoxy)-12-hydroxytridecanoic acid
CID 22759250
ethyl 8-acetyl-12-hydroxy-13-(3-iodophenoxy)tridecanoate
CID 22759222
(E)-4-[3-(dimethylamino)phenoxy]but-2-enoic acid
CID 62343701
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
ethyl 8-acetyl-12-hydroxy-13-(3-methylsulfonylphenoxy)tridecanoate
CID 22759213
1-[4-(aminomethyl)phenyl]-2-[3-(dimethylamino)phenoxy]ethanol
CID 61229094
8-acetyl-13-(2,4-dichlorophenoxy)-12-hydroxytridec-5-ynoic acid
CID 22759282

Frequently Asked Questions

What is the IUPAC name of (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid?
The IUPAC name of (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid (CID 70628899) is (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid.
What is the SMILES notation for (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid?
The canonical SMILES for (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid is CC(=O)C(C/C=C\CCCC(=O)O)CCCC(O)COc1cccc(N(C)C)c1.
What is the InChIKey of (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid?
The InChIKey is GMAVGYOZTVLIFX-XQRVVYSFSA-N. The full InChI is InChI=1S/C23H35NO5/c1-18(25)19(10-6-4-5-7-15-23(27)28)11-8-13-21(26)17-29-22-14-9-12-20(16-22)24(2)3/h4,6,9,12,14,16,19,21,26H,5,7-8,10-11,13,15,17H2,1-3H3,(H,27,28)/b6-4-.
What are the key properties of (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid?
(Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid has a molecular weight of 405.54 g/mol, XLogP of 4.07, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-8-acetyl-13-[3-(dimethylamino)phenoxy]-12-hydroxytridec-5-enoic acid is sourced from PubChem (CID 70628899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).