5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid

C12H23NO3 — CID 107405145

IUPAC5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid
SMILESCC1(O)CCCN(CCCCC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-12(16)6-4-9-13(10-7-12)8-3-2-5-11(14)15/h16H,2-10H2,1H3,(H,14,15)
InChIKeyROYTZAMEODWRHG-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.48
Rot. Bonds5

About 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid

5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid (PubChem CID 107405145) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid.

Molecular Properties

Compound Name5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid
PubChem CID107405145
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid
SMILESCC1(O)CCCN(CCCCC(=O)O)CC1
InChIInChI=1S/C12H23NO3/c1-12(16)6-4-9-13(10-7-12)8-3-2-5-11(14)15/h16H,2-10H2,1H3,(H,14,15)
InChIKeyROYTZAMEODWRHG-UHFFFAOYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.48
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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Related Compounds

4-(4-hydroxy-4-methylazepan-1-yl)butan-2-one
CID 107405316
1-(3-chloropropyl)-4-methylazepan-4-ol
CID 107407609
5-(4-hydroxy-4-methylazepan-1-yl)pentanenitrile
CID 107404558
1-[3-(2-methoxyethoxy)propyl]-4-methylazepan-4-ol
CID 107408407
N-ethyl-3-(4-hydroxy-4-methylazepan-1-yl)propanamide
CID 107408256
N-[2-(4-hydroxy-4-methylazepan-1-yl)ethyl]acetamide
CID 107408085
6-(aziridin-1-yl)hexanoic acid
CID 141385441
5-(3-fluoro-3-methylpyrrolidin-1-yl)pentanoic acid
CID 163404212
3-(4-hydroxy-4-methylazepan-1-yl)-2-methylpropanoic acid
CID 107405121
5-(4,4-dimethylazepan-1-yl)pentan-2-one
CID 65282476
4-(3-methyl-3-propylpiperidin-1-yl)butanoic acid
CID 119139251
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid?
The IUPAC name of 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid (CID 107405145) is 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid.
What is the SMILES notation for 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid?
The canonical SMILES for 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid is CC1(O)CCCN(CCCCC(=O)O)CC1.
What is the InChIKey of 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid?
The InChIKey is ROYTZAMEODWRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-12(16)6-4-9-13(10-7-12)8-3-2-5-11(14)15/h16H,2-10H2,1H3,(H,14,15).
What are the key properties of 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid?
5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid has a molecular weight of 229.32 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-4-methylazepan-1-yl)pentanoic acid is sourced from PubChem (CID 107405145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).