2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid

C11H20O7 — CID 91384466

IUPAC2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid
SMILESCCCCCC(O)COC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H20O7/c1-2-3-4-5-7(12)6-18-11(17)9(14)8(13)10(15)16/h7-9,12-14H,2-6H2,1H3,(H,15,16)
InChIKeyWTYVSHHTYNYJPY-UHFFFAOYSA-N
MW264.27 g/mol
LogP-0.72
Rot. Bonds9

About 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid

2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid (PubChem CID 91384466) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid
PubChem CID91384466
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid
SMILESCCCCCC(O)COC(=O)C(O)C(O)C(=O)O
InChIInChI=1S/C11H20O7/c1-2-3-4-5-7(12)6-18-11(17)9(14)8(13)10(15)16/h7-9,12-14H,2-6H2,1H3,(H,15,16)
InChIKeyWTYVSHHTYNYJPY-UHFFFAOYSA-N
XLogP-0.72
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid?
The IUPAC name of 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid (CID 91384466) is 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid.
What is the SMILES notation for 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid?
The canonical SMILES for 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid is CCCCCC(O)COC(=O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid?
The InChIKey is WTYVSHHTYNYJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O7/c1-2-3-4-5-7(12)6-18-11(17)9(14)8(13)10(15)16/h7-9,12-14H,2-6H2,1H3,(H,15,16).
What are the key properties of 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid?
2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid has a molecular weight of 264.27 g/mol, XLogP of -0.72, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-(2-hydroxyheptoxy)-4-oxobutanoic acid is sourced from PubChem (CID 91384466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).