3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid

C20H32O11 — CID 162966138

IUPAC3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
SMILESCC(O)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O
InChIInChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)
InChIKeyREGBMADJTTZONK-UHFFFAOYSA-N
MW448.47 g/mol
LogP1.13
Rot. Bonds14

About 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid

3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid (PubChem CID 162966138) has the molecular formula C20H32O11 and a molecular weight of 448.47 g/mol. Its IUPAC name is 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid.

Molecular Properties

Compound Name3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
PubChem CID162966138
Molecular FormulaC20H32O11
Molecular Weight448.47 g/mol
Exact Mass448.19
IUPAC Name3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
SMILESCC(O)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O
InChIInChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23)
InChIKeyREGBMADJTTZONK-UHFFFAOYSA-N
XLogP1.13
TPSA162.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
CID 130381458
[(2R)-4-hydroxybutan-2-yl] (3R)-3-hydroxybutanoate
CID 155647482
3-[2-(hydroxymethoxy)acetyl]oxybutanoic acid
CID 58860174
3-(2-cyanoacetyl)oxybutanoic acid
CID 141155842
CID 90459779
CID 90459779
3-carbonofluoridoyloxybutanoic acid
CID 130374957
[(2R)-4-oxo-4-[(2S)-4-oxopentan-2-yl]oxybutan-2-yl] (3R)-3-methoxybutanoate
CID 171578964
3-[(E)-4-(1-carboxypropan-2-yloxy)-4-oxobut-2-enoyl]oxybutanoic acid
CID 175499750
4-(4-ethoxy-4-oxobutan-2-yl)oxy-2-hydroxy-4-oxobutanoic acid
CID 162441222
sodium;hydride;(3S)-3-hydroxybutanoic acid
CID 173289884
3-(3-hydroxybutanoyloxy)propanoic acid
CID 57258254

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid?
The IUPAC name of 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid (CID 162966138) is 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid.
What is the SMILES notation for 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid?
The canonical SMILES for 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid is CC(O)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)OC(C)CC(=O)O.
What is the InChIKey of 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid?
The InChIKey is REGBMADJTTZONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O11/c1-11(21)6-17(24)29-13(3)8-19(26)31-15(5)10-20(27)30-14(4)9-18(25)28-12(2)7-16(22)23/h11-15,21H,6-10H2,1-5H3,(H,22,23).
What are the key properties of 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid?
3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid has a molecular weight of 448.47 g/mol, XLogP of 1.13, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid is sourced from PubChem (CID 162966138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).