4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid

C9H18O6 — CID 144528460

IUPAC4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid
SMILESCC(OCCCC(=O)O)OC(C)C(O)O
InChIInChI=1S/C9H18O6/c1-6(9(12)13)15-7(2)14-5-3-4-8(10)11/h6-7,9,12-13H,3-5H2,1-2H3,(H,10,11)
InChIKeyXYMQVOHYMMZRRR-UHFFFAOYSA-N
MW222.24 g/mol
LogP-0.07
Rot. Bonds8

About 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid

4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid (PubChem CID 144528460) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid.

Molecular Properties

Compound Name4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid
PubChem CID144528460
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid
SMILESCC(OCCCC(=O)O)OC(C)C(O)O
InChIInChI=1S/C9H18O6/c1-6(9(12)13)15-7(2)14-5-3-4-8(10)11/h6-7,9,12-13H,3-5H2,1-2H3,(H,10,11)
InChIKeyXYMQVOHYMMZRRR-UHFFFAOYSA-N
XLogP-0.07
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-0.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9-[1-(1-butoxyethoxy)ethoxy]-9-oxononanoic acid
CID 121292930
ethane-1,1-diol;hexanedioic acid
CID 160553867
4-(4-hydroxypentanoyloxy)butanoic acid
CID 57030364
2-methylbutane-1,1-diol;pentanedioic acid
CID 175217701
4-(1-ethoxypropan-2-yloxy)butanoic acid
CID 103486155
12-[(1R,3R)-1,3-dihydroxy-4-methoxypentoxy]dodecanoic acid
CID 144528439
3-[1-(2-aminoethoxy)ethoxy]propanoic acid
CID 140704240
5-(4-propan-2-yloxybutanoylamino)pentanoic acid
CID 120687441
4-[2-(2-hydroxypropanoyloxy)acetyl]oxybutanoic acid
CID 175389566
4-pentadecan-8-yloxybutanoic acid
CID 138728813
hexanedioic acid;1-(1-hydroxyethylamino)ethanol
CID 87300417
hexanedioic acid;hexane-2,5-diol
CID 160536258

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid?
The IUPAC name of 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid (CID 144528460) is 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid.
What is the SMILES notation for 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid?
The canonical SMILES for 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid is CC(OCCCC(=O)O)OC(C)C(O)O.
What is the InChIKey of 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid?
The InChIKey is XYMQVOHYMMZRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O6/c1-6(9(12)13)15-7(2)14-5-3-4-8(10)11/h6-7,9,12-13H,3-5H2,1-2H3,(H,10,11).
What are the key properties of 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid?
4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid has a molecular weight of 222.24 g/mol, XLogP of -0.07, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-(1,1-dihydroxypropan-2-yloxy)ethoxy]butanoic acid is sourced from PubChem (CID 144528460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).