2-butoxy-3,5-dihydroxyhexanoic acid

C10H20O5 — CID 88610477

IUPAC2-butoxy-3,5-dihydroxyhexanoic acid
SMILESCCCCOC(C(=O)O)C(O)CC(C)O
InChIInChI=1S/C10H20O5/c1-3-4-5-15-9(10(13)14)8(12)6-7(2)11/h7-9,11-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyUMSUXDXKTUCYSK-UHFFFAOYSA-N
MW220.26 g/mol
LogP0.39
Rot. Bonds8

About 2-butoxy-3,5-dihydroxyhexanoic acid

2-butoxy-3,5-dihydroxyhexanoic acid (PubChem CID 88610477) has the molecular formula C10H20O5 and a molecular weight of 220.26 g/mol. Its IUPAC name is 2-butoxy-3,5-dihydroxyhexanoic acid.

Molecular Properties

Compound Name2-butoxy-3,5-dihydroxyhexanoic acid
PubChem CID88610477
Molecular FormulaC10H20O5
Molecular Weight220.26 g/mol
Exact Mass220.13
IUPAC Name2-butoxy-3,5-dihydroxyhexanoic acid
SMILESCCCCOC(C(=O)O)C(O)CC(C)O
InChIInChI=1S/C10H20O5/c1-3-4-5-15-9(10(13)14)8(12)6-7(2)11/h7-9,11-12H,3-6H2,1-2H3,(H,13,14)
InChIKeyUMSUXDXKTUCYSK-UHFFFAOYSA-N
XLogP0.39
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.26
LogP ≤ 50.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxy-3-hydroxybutanoic acid
CID 57027353
(2S)-2-butoxy-3-methylbutanoic acid
CID 88938476
butyl 2-butoxy-3-hydroxybutanoate
CID 87978706
2-butoxy-5-hydroxy-3-oxohexanoic acid
CID 88610478
(2S)-2-heptoxypropanoic acid
CID 22301798
(2R,3R)-2,3-didodecoxy-4-hydrazinyl-4-oxobutanoic acid
CID 141133429
1-heptacontoxyethanol
CID 169098461
1,1,3,3-tetrabutoxypropan-2-one
CID 546234
3-hexoxy-4,5-dihydroxypentan-2-one
CID 175582035
1-O-hexyl 4-O-pentyl 2-(2-hydroxypropyl)-3-methylbutanedioate;methane
CID 159653513
4-(1-butoxyethoxy)-2-[2-(1-butoxyethoxy)ethyl]butanoic acid
CID 87513837
1-pentoxyethanol
CID 19598527

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-3,5-dihydroxyhexanoic acid?
The IUPAC name of 2-butoxy-3,5-dihydroxyhexanoic acid (CID 88610477) is 2-butoxy-3,5-dihydroxyhexanoic acid.
What is the SMILES notation for 2-butoxy-3,5-dihydroxyhexanoic acid?
The canonical SMILES for 2-butoxy-3,5-dihydroxyhexanoic acid is CCCCOC(C(=O)O)C(O)CC(C)O.
What is the InChIKey of 2-butoxy-3,5-dihydroxyhexanoic acid?
The InChIKey is UMSUXDXKTUCYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O5/c1-3-4-5-15-9(10(13)14)8(12)6-7(2)11/h7-9,11-12H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 2-butoxy-3,5-dihydroxyhexanoic acid?
2-butoxy-3,5-dihydroxyhexanoic acid has a molecular weight of 220.26 g/mol, XLogP of 0.39, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-3,5-dihydroxyhexanoic acid is sourced from PubChem (CID 88610477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).