nonanal;propane-1,2-diol

C12H26O3 — CID 19050525

IUPACnonanal;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC=O
InChIInChI=1S/C9H18O.C3H8O2/c1-2-3-4-5-6-7-8-9-10;1-3(5)2-4/h9H,2-8H2,1H3;3-5H,2H2,1H3
InChIKeyUXSHBVBGYDYFBT-UHFFFAOYSA-N
MW218.34 g/mol
LogP2.30
Rot. Bonds8

About nonanal;propane-1,2-diol

nonanal;propane-1,2-diol (PubChem CID 19050525) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is nonanal;propane-1,2-diol.

Molecular Properties

Compound Namenonanal;propane-1,2-diol
PubChem CID19050525
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Namenonanal;propane-1,2-diol
SMILESCC(O)CO.CCCCCCCCC=O
InChIInChI=1S/C9H18O.C3H8O2/c1-2-3-4-5-6-7-8-9-10;1-3(5)2-4/h9H,2-8H2,1H3;3-5H,2H2,1H3
InChIKeyUXSHBVBGYDYFBT-UHFFFAOYSA-N
XLogP2.30
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of nonanal;propane-1,2-diol?
The IUPAC name of nonanal;propane-1,2-diol (CID 19050525) is nonanal;propane-1,2-diol.
What is the SMILES notation for nonanal;propane-1,2-diol?
The canonical SMILES for nonanal;propane-1,2-diol is CC(O)CO.CCCCCCCCC=O.
What is the InChIKey of nonanal;propane-1,2-diol?
The InChIKey is UXSHBVBGYDYFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O.C3H8O2/c1-2-3-4-5-6-7-8-9-10;1-3(5)2-4/h9H,2-8H2,1H3;3-5H,2H2,1H3.
What are the key properties of nonanal;propane-1,2-diol?
nonanal;propane-1,2-diol has a molecular weight of 218.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonanal;propane-1,2-diol is sourced from PubChem (CID 19050525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).