4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid

C16H30O11 — CID 59456681

IUPAC4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
SMILESCCC(CO)O[C@H](COC(=O)CCC(=O)O)OCC(CO)O[C@H](CO)OC
InChIInChI=1S/C16H30O11/c1-3-11(6-17)26-16(10-24-14(22)5-4-13(20)21)25-9-12(7-18)27-15(8-19)23-2/h11-12,15-19H,3-10H2,1-2H3,(H,20,21)/t11?,12?,15-,16-/m1/s1
InChIKeyAPNPPDIXBGXUNL-DCNYZXSGSA-N
MW398.41 g/mol
LogP-1.13
Rot. Bonds17

About 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid

4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid (PubChem CID 59456681) has the molecular formula C16H30O11 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
PubChem CID59456681
Molecular FormulaC16H30O11
Molecular Weight398.41 g/mol
Exact Mass398.18
IUPAC Name4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid
SMILESCCC(CO)O[C@H](COC(=O)CCC(=O)O)OCC(CO)O[C@H](CO)OC
InChIInChI=1S/C16H30O11/c1-3-11(6-17)26-16(10-24-14(22)5-4-13(20)21)25-9-12(7-18)27-15(8-19)23-2/h11-12,15-19H,3-10H2,1-2H3,(H,20,21)/t11?,12?,15-,16-/m1/s1
InChIKeyAPNPPDIXBGXUNL-DCNYZXSGSA-N
XLogP-1.13
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

5-[(2S)-2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid
CID 130455562
4-[2-[2-hydroxy-1-[2-[2-hydroxy-1-[3-hydroxy-2-(2-hydroxy-1-methoxyethoxy)propoxy]ethoxy]-3-[4-[(2-methoxy-2-oxoethyl)amino]-4-oxobutanoyl]oxypropoxy]ethoxy]butoxy]-4-oxobutanoic acid
CID 59456660
fluorophosphane;4-[3-[2-hydroxy-1-[1-hydroxy-3-(2-hydroxy-1-methoxyethoxy)propan-2-yl]oxyethoxy]-2-[2-hydroxy-1-(3-hydroxy-2-methylpropoxy)ethoxy]propoxy]-4-oxobutanoic acid
CID 90989384
3-[2-(2-hydroxy-1-methoxyethoxy)butoxycarbonylamino]propanoic acid
CID 122451526
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-(2-methoxyprop-2-enylamino)-4-oxobutanoate
CID 58035456
bis(4-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-4-oxobutanoic acid);[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoate;tris(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);4-oxo-4-[[2-oxo-2-(tritiophosphanylmethoxy)ethyl]amino]butanoic acid;tritiomethylphosphane;tritiophosphanylmethyl 2-(2,5-dioxopyrrolidin-1-yl)acetate;hydroiodide
CID 159709559
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-(3-oxobutyl)carbamate
CID 90360417
5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);oxane-2,6-dione;1-propan-2-ylpyrazin-1-ium
CID 159978904
[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] 4-oxo-4-[2-(tritiophosphanylmethoxy)prop-2-enylamino]butanoate
CID 58176005
[2-(1-hydroxybutan-2-yloxy)-2-propan-2-yloxyethyl] 5-oxohexanoate
CID 126663469
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
3-[[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]carbonylamino]propanoic acid;5-[2-(1-hydroxybutan-2-yloxy)-2-methoxyethoxy]-5-oxopentanoic acid;[2-(1-hydroxybutan-2-yloxy)-2-methoxyethyl] N-[3-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethylamino]but-3-enyl]carbamate;bis(2-(2-hydroxy-1-methoxyethoxy)butan-1-ol);methane
CID 158417192

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid (CID 59456681) is 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid is CCC(CO)O[C@H](COC(=O)CCC(=O)O)OCC(CO)O[C@H](CO)OC.
What is the InChIKey of 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid?
The InChIKey is APNPPDIXBGXUNL-DCNYZXSGSA-N. The full InChI is InChI=1S/C16H30O11/c1-3-11(6-17)26-16(10-24-14(22)5-4-13(20)21)25-9-12(7-18)27-15(8-19)23-2/h11-12,15-19H,3-10H2,1-2H3,(H,20,21)/t11?,12?,15-,16-/m1/s1.
What are the key properties of 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid?
4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid has a molecular weight of 398.41 g/mol, XLogP of -1.13, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(1-hydroxybutan-2-yloxy)-2-[3-hydroxy-2-[(1R)-2-hydroxy-1-methoxyethoxy]propoxy]ethoxy]-4-oxobutanoic acid is sourced from PubChem (CID 59456681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).