2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid

C11H23NO3 — CID 114497718

IUPAC2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid
SMILESCCC(C)(O)CC(CCCCN)C(=O)O
InChIInChI=1S/C11H23NO3/c1-3-11(2,15)8-9(10(13)14)6-4-5-7-12/h9,15H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyHRLWYPMTTYAIAG-UHFFFAOYSA-N
MW217.31 g/mol
LogP1.37
Rot. Bonds8

About 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid

2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid (PubChem CID 114497718) has the molecular formula C11H23NO3 and a molecular weight of 217.31 g/mol. Its IUPAC name is 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid.

Molecular Properties

Compound Name2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid
PubChem CID114497718
Molecular FormulaC11H23NO3
Molecular Weight217.31 g/mol
Exact Mass217.17
IUPAC Name2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid
SMILESCCC(C)(O)CC(CCCCN)C(=O)O
InChIInChI=1S/C11H23NO3/c1-3-11(2,15)8-9(10(13)14)6-4-5-7-12/h9,15H,3-8,12H2,1-2H3,(H,13,14)
InChIKeyHRLWYPMTTYAIAG-UHFFFAOYSA-N
XLogP1.37
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 51.37
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

6-amino-2-ethylhexanoic acid;azane
CID 88821488
2,6-diaminohexanoic acid;2,2-dimethylbutanoic acid
CID 87316835
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
2-(2,2-dimethylpropyl)undecanoic acid
CID 20558318
(2R)-7-amino-2-(sulfanylmethyl)heptanoic acid
CID 71737799
(5S)-5,9-diamino-3,3-dimethylnonan-4-one
CID 166782124
2-(2-aminoethyl)nonanoic acid
CID 104680899
2-aminopentanoic acid;(2S)-2,6-diaminohexanoic acid
CID 121439677
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
2-(2-aminoethyl)octadecanoic acid
CID 54025424
2-(4-aminobutyl)hex-4-ynoic acid
CID 104681385
5-amino-2-(4-aminobutyl)-4-oxohexanoic acid
CID 158959458

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid?
The IUPAC name of 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid (CID 114497718) is 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid.
What is the SMILES notation for 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid?
The canonical SMILES for 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid is CCC(C)(O)CC(CCCCN)C(=O)O.
What is the InChIKey of 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid?
The InChIKey is HRLWYPMTTYAIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3/c1-3-11(2,15)8-9(10(13)14)6-4-5-7-12/h9,15H,3-8,12H2,1-2H3,(H,13,14).
What are the key properties of 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid?
2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid has a molecular weight of 217.31 g/mol, XLogP of 1.37, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminobutyl)-4-hydroxy-4-methylhexanoic acid is sourced from PubChem (CID 114497718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).