2-butyl-2-hydroxy-3-pentoxybutanedioic acid

C13H24O6 — CID 174957568

IUPAC2-butyl-2-hydroxy-3-pentoxybutanedioic acid
SMILESCCCCCOC(C(=O)O)C(O)(CCCC)C(=O)O
InChIInChI=1S/C13H24O6/c1-3-5-7-9-19-10(11(14)15)13(18,12(16)17)8-6-4-2/h10,18H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySVQDAMDOHMIDTJ-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.65
Rot. Bonds11

About 2-butyl-2-hydroxy-3-pentoxybutanedioic acid

2-butyl-2-hydroxy-3-pentoxybutanedioic acid (PubChem CID 174957568) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-butyl-2-hydroxy-3-pentoxybutanedioic acid.

Molecular Properties

Compound Name2-butyl-2-hydroxy-3-pentoxybutanedioic acid
PubChem CID174957568
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name2-butyl-2-hydroxy-3-pentoxybutanedioic acid
SMILESCCCCCOC(C(=O)O)C(O)(CCCC)C(=O)O
InChIInChI=1S/C13H24O6/c1-3-5-7-9-19-10(11(14)15)13(18,12(16)17)8-6-4-2/h10,18H,3-9H2,1-2H3,(H,14,15)(H,16,17)
InChIKeySVQDAMDOHMIDTJ-UHFFFAOYSA-N
XLogP1.65
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.65
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

3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
2-hydroxy-2-propan-2-ylhexanoic acid
CID 22743973
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
2,3-dibutyl-2-hydroxybutanedioic acid
CID 18463835
2-hydroxy-2-propan-2-yloctadecanoic acid
CID 88541048
2-hydroxy-2,3-dioctylbutanedioic acid
CID 22376992
2,3-dihexyl-2-hydroxybutanedioic acid
CID 22274742
(2S)-2-heptoxypropanoic acid
CID 22301798
1-ethoxy-2-hydroxypropane-1,2,3-tricarboxylic acid
CID 56606822
2-ethoxy-2-undecoxyacetic acid
CID 122610994
2-ethoxy-2-octoxyacetic acid
CID 122612440
carbonic acid;1-pentoxypentane-1,1-diol
CID 89387830

Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-hydroxy-3-pentoxybutanedioic acid?
The IUPAC name of 2-butyl-2-hydroxy-3-pentoxybutanedioic acid (CID 174957568) is 2-butyl-2-hydroxy-3-pentoxybutanedioic acid.
What is the SMILES notation for 2-butyl-2-hydroxy-3-pentoxybutanedioic acid?
The canonical SMILES for 2-butyl-2-hydroxy-3-pentoxybutanedioic acid is CCCCCOC(C(=O)O)C(O)(CCCC)C(=O)O.
What is the InChIKey of 2-butyl-2-hydroxy-3-pentoxybutanedioic acid?
The InChIKey is SVQDAMDOHMIDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O6/c1-3-5-7-9-19-10(11(14)15)13(18,12(16)17)8-6-4-2/h10,18H,3-9H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-butyl-2-hydroxy-3-pentoxybutanedioic acid?
2-butyl-2-hydroxy-3-pentoxybutanedioic acid has a molecular weight of 276.33 g/mol, XLogP of 1.65, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-hydroxy-3-pentoxybutanedioic acid is sourced from PubChem (CID 174957568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).