4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid

C7H12O6 — CID 87640198

IUPAC4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
SMILESCC(O)C(O)OC(=O)CCC(=O)O
InChIInChI=1S/C7H12O6/c1-4(8)7(12)13-6(11)3-2-5(9)10/h4,7-8,12H,2-3H2,1H3,(H,9,10)
InChIKeyLTQLVYICGCIQTL-UHFFFAOYSA-N
MW192.17 g/mol
LogP-0.91
Rot. Bonds5

About 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid

4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid (PubChem CID 87640198) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
PubChem CID87640198
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid
SMILESCC(O)C(O)OC(=O)CCC(=O)O
InChIInChI=1S/C7H12O6/c1-4(8)7(12)13-6(11)3-2-5(9)10/h4,7-8,12H,2-3H2,1H3,(H,9,10)
InChIKeyLTQLVYICGCIQTL-UHFFFAOYSA-N
XLogP-0.91
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-0.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-chloroethoxy)-4-oxobutanoic acid
CID 89397010
4-(1-butan-2-yloxyethoxy)-4-oxobutanoic acid
CID 21454696
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
trisodium;4-[carboxy(hydroxy)methoxy]-4-oxobutanoic acid;hydride
CID 173363089
4-hexan-3-yloxy-4-oxobutanoic acid
CID 87375600
4-(4-methyl-3-oxopent-4-en-2-yl)oxy-4-oxobutanoic acid
CID 18388488
4-oxo-4-[1-(1-propan-2-yloxypropan-2-yloxy)propan-2-yloxy]butanoic acid
CID 87468625
1-O-[(2R)-butan-2-yl] 4-O-[(2S)-butan-2-yl] butanedioate
CID 92854984
azane;butanedioic acid;ethanol
CID 87975822
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
4-hex-5-yn-3-yloxy-4-oxobutanoic acid
CID 88616858
hexakis(butanedioic acid);ethane-1,2-diol;4-methoxy-4-oxobutanoic acid
CID 173361871

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid (CID 87640198) is 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid is CC(O)C(O)OC(=O)CCC(=O)O.
What is the InChIKey of 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid?
The InChIKey is LTQLVYICGCIQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-4(8)7(12)13-6(11)3-2-5(9)10/h4,7-8,12H,2-3H2,1H3,(H,9,10).
What are the key properties of 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid?
4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid has a molecular weight of 192.17 g/mol, XLogP of -0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroxypropoxy)-4-oxobutanoic acid is sourced from PubChem (CID 87640198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).