2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid

C12H24O7 — CID 155453381

IUPAC2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid
SMILESCCCCCCOC(OC(C(=O)O)C(C)O)C(O)O
InChIInChI=1S/C12H24O7/c1-3-4-5-6-7-18-12(11(16)17)19-9(8(2)13)10(14)15/h8-9,11-13,16-17H,3-7H2,1-2H3,(H,14,15)
InChIKeyPQDDTUVISTWMFJ-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.07
Rot. Bonds11

About 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid

2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid (PubChem CID 155453381) has the molecular formula C12H24O7 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid
PubChem CID155453381
Molecular FormulaC12H24O7
Molecular Weight280.32 g/mol
Exact Mass280.15
IUPAC Name2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid
SMILESCCCCCCOC(OC(C(=O)O)C(C)O)C(O)O
InChIInChI=1S/C12H24O7/c1-3-4-5-6-7-18-12(11(16)17)19-9(8(2)13)10(14)15/h8-9,11-13,16-17H,3-7H2,1-2H3,(H,14,15)
InChIKeyPQDDTUVISTWMFJ-UHFFFAOYSA-N
XLogP0.07
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid?
The IUPAC name of 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid (CID 155453381) is 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid is CCCCCCOC(OC(C(=O)O)C(C)O)C(O)O.
What is the InChIKey of 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid?
The InChIKey is PQDDTUVISTWMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O7/c1-3-4-5-6-7-18-12(11(16)17)19-9(8(2)13)10(14)15/h8-9,11-13,16-17H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid?
2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.07, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexoxy-2,2-dihydroxyethoxy)-3-hydroxybutanoic acid is sourced from PubChem (CID 155453381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).