butanal;2-(2-hydroxypropoxy)propan-1-ol

C10H22O4 — CID 87090505

IUPACbutanal;2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(O)COC(C)CO.CCCC=O
InChIInChI=1S/C6H14O3.C4H8O/c1-5(8)4-9-6(2)3-7;1-2-3-4-5/h5-8H,3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyZKRFEQQJFGLJFL-UHFFFAOYSA-N
MW206.28 g/mol
LogP0.75
Rot. Bonds6

About butanal;2-(2-hydroxypropoxy)propan-1-ol

butanal;2-(2-hydroxypropoxy)propan-1-ol (PubChem CID 87090505) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is butanal;2-(2-hydroxypropoxy)propan-1-ol.

Molecular Properties

Compound Namebutanal;2-(2-hydroxypropoxy)propan-1-ol
PubChem CID87090505
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Namebutanal;2-(2-hydroxypropoxy)propan-1-ol
SMILESCC(O)COC(C)CO.CCCC=O
InChIInChI=1S/C6H14O3.C4H8O/c1-5(8)4-9-6(2)3-7;1-2-3-4-5/h5-8H,3-4H2,1-2H3;4H,2-3H2,1H3
InChIKeyZKRFEQQJFGLJFL-UHFFFAOYSA-N
XLogP0.75
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 50.75
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 butanal;2-(2-hydroxypropoxy)propan-1-ol?
The IUPAC name of butanal;2-(2-hydroxypropoxy)propan-1-ol (CID 87090505) is butanal;2-(2-hydroxypropoxy)propan-1-ol.
What is the SMILES notation for butanal;2-(2-hydroxypropoxy)propan-1-ol?
The canonical SMILES for butanal;2-(2-hydroxypropoxy)propan-1-ol is CC(O)COC(C)CO.CCCC=O.
What is the InChIKey of butanal;2-(2-hydroxypropoxy)propan-1-ol?
The InChIKey is ZKRFEQQJFGLJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3.C4H8O/c1-5(8)4-9-6(2)3-7;1-2-3-4-5/h5-8H,3-4H2,1-2H3;4H,2-3H2,1H3.
What are the key properties of butanal;2-(2-hydroxypropoxy)propan-1-ol?
butanal;2-(2-hydroxypropoxy)propan-1-ol has a molecular weight of 206.28 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butanal;2-(2-hydroxypropoxy)propan-1-ol is sourced from PubChem (CID 87090505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).