5-butoxy-2-tert-butyl-4-hydroxypentanoic acid

C13H26O4 — CID 107263672

IUPAC5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
SMILESCCCCOCC(O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-5-6-7-17-9-10(14)8-11(12(15)16)13(2,3)4/h10-11,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyFZHZLWLBWYBVDP-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.30
Rot. Bonds8

About 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid

5-butoxy-2-tert-butyl-4-hydroxypentanoic acid (PubChem CID 107263672) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid.

Molecular Properties

Compound Name5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
PubChem CID107263672
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
SMILESCCCCOCC(O)CC(C(=O)O)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-5-6-7-17-9-10(14)8-11(12(15)16)13(2,3)4/h10-11,14H,5-9H2,1-4H3,(H,15,16)
InChIKeyFZHZLWLBWYBVDP-UHFFFAOYSA-N
XLogP2.30
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.30
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

2-tert-butyl-4-hydroxy-5-phenylmethoxypentanoic acid
CID 83139665
7-butoxy-6-hydroxy-4-methylheptan-3-one
CID 107263520
(2S)-1-butoxy-3-chloropropan-2-ol
CID 36688277
(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
3-butoxy-2-(dimethylamino)propanoic acid
CID 171646821
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
2-[[(2R)-3-butoxy-2-hydroxypropyl]-(carboxymethyl)amino]acetic acid
CID 124630639
(2S)-1-(2-butoxyethoxy)-3-chloropropan-2-ol
CID 40610659
(2R)-1-amino-3-butoxypropan-2-ol
CID 34176667
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
1-butoxypropan-2-ol;propanoic acid
CID 87504807

Frequently Asked Questions

What is the IUPAC name of 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid?
The IUPAC name of 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid (CID 107263672) is 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid.
What is the SMILES notation for 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid?
The canonical SMILES for 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid is CCCCOCC(O)CC(C(=O)O)C(C)(C)C.
What is the InChIKey of 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid?
The InChIKey is FZHZLWLBWYBVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-5-6-7-17-9-10(14)8-11(12(15)16)13(2,3)4/h10-11,14H,5-9H2,1-4H3,(H,15,16).
What are the key properties of 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid?
5-butoxy-2-tert-butyl-4-hydroxypentanoic acid has a molecular weight of 246.35 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-2-tert-butyl-4-hydroxypentanoic acid is sourced from PubChem (CID 107263672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).