8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid

C15H21NO4 — CID 57326777

IUPAC8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C15H21NO4/c17-11-12-7-9-13(10-8-12)16-14(18)5-3-1-2-4-6-15(19)20/h7-10,17H,1-6,11H2,(H,16,18)(H,19,20)
InChIKeyWYVOISVWVGMRER-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.54
Rot. Bonds9

About 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid

8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid (PubChem CID 57326777) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid.

Molecular Properties

Compound Name8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
PubChem CID57326777
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
SMILESO=C(O)CCCCCCC(=O)Nc1ccc(CO)cc1
InChIInChI=1S/C15H21NO4/c17-11-12-7-9-13(10-8-12)16-14(18)5-3-1-2-4-6-15(19)20/h7-10,17H,1-6,11H2,(H,16,18)(H,19,20)
InChIKeyWYVOISVWVGMRER-UHFFFAOYSA-N
XLogP2.54
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(4-hydroxyanilino)-8-oxooctanoic acid
CID 59835382
44-anilino-44-oxotetratetracontanoic acid
CID 152661091
11-anilino-11-oxoundecanoic acid
CID 150341840
5-[4-(carboxymethyl)anilino]-5-oxopentanoic acid
CID 756962
7-(4-fluoroanilino)-7-oxoheptanoic acid
CID 68559650
8-oxo-8-(4-phenylanilino)octanoic acid
CID 23092302
6-oxo-6-(4-sulfanylanilino)hexanoic acid
CID 139939209
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098
6-[[4-(hydroxymethyl)phenyl]methylamino]-6-oxohexanoic acid
CID 107229596
6-(4-methoxyanilino)-6-oxohexanoic acid
CID 19422065
7-[4-[4-(2-hydroxyethylsulfanylmethyl)-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]anilino]-7-oxoheptanoic acid
CID 3587995
N,N'-bis(4-iodophenyl)nonanediamide
CID 4507998

Frequently Asked Questions

What is the IUPAC name of 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid?
The IUPAC name of 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid (CID 57326777) is 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid.
What is the SMILES notation for 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid?
The canonical SMILES for 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid is O=C(O)CCCCCCC(=O)Nc1ccc(CO)cc1.
What is the InChIKey of 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid?
The InChIKey is WYVOISVWVGMRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c17-11-12-7-9-13(10-8-12)16-14(18)5-3-1-2-4-6-15(19)20/h7-10,17H,1-6,11H2,(H,16,18)(H,19,20).
What are the key properties of 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid?
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.54, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid is sourced from PubChem (CID 57326777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).