2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal

C7H14O4 — CID 89297639

IUPAC2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal
SMILESCC(CO)OC(C)C(O)C=O
InChIInChI=1S/C7H14O4/c1-5(3-8)11-6(2)7(10)4-9/h4-8,10H,3H2,1-2H3
InChIKeyOLIGCEWPENVSCP-UHFFFAOYSA-N
MW162.18 g/mol
LogP-0.67
Rot. Bonds5

About 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal

2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal (PubChem CID 89297639) has the molecular formula C7H14O4 and a molecular weight of 162.18 g/mol. Its IUPAC name is 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal.

Molecular Properties

Compound Name2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal
PubChem CID89297639
Molecular FormulaC7H14O4
Molecular Weight162.18 g/mol
Exact Mass162.09
IUPAC Name2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal
SMILESCC(CO)OC(C)C(O)C=O
InChIInChI=1S/C7H14O4/c1-5(3-8)11-6(2)7(10)4-9/h4-8,10H,3H2,1-2H3
InChIKeyOLIGCEWPENVSCP-UHFFFAOYSA-N
XLogP-0.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.18
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal?
The IUPAC name of 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal (CID 89297639) is 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal.
What is the SMILES notation for 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal?
The canonical SMILES for 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal is CC(CO)OC(C)C(O)C=O.
What is the InChIKey of 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal?
The InChIKey is OLIGCEWPENVSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O4/c1-5(3-8)11-6(2)7(10)4-9/h4-8,10H,3H2,1-2H3.
What are the key properties of 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal?
2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal has a molecular weight of 162.18 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-(1-hydroxypropan-2-yloxy)butanal is sourced from PubChem (CID 89297639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).