propanal;propan-1-ol

C6H14O2 — CID 19847276

IUPACpropanal;propan-1-ol
SMILESCCC=O.CCCO
InChIInChI=1S/C3H8O.C3H6O/c2*1-2-3-4/h4H,2-3H2,1H3;3H,2H2,1H3
InChIKeyYTVMAWXMTJXNNY-UHFFFAOYSA-N
MW118.18 g/mol
LogP0.98
Rot. Bonds2

About propanal;propan-1-ol

propanal;propan-1-ol (PubChem CID 19847276) has the molecular formula C6H14O2 and a molecular weight of 118.18 g/mol. Its IUPAC name is propanal;propan-1-ol.

Molecular Properties

Compound Namepropanal;propan-1-ol
PubChem CID19847276
Molecular FormulaC6H14O2
Molecular Weight118.18 g/mol
Exact Mass118.10
IUPAC Namepropanal;propan-1-ol
SMILESCCC=O.CCCO
InChIInChI=1S/C3H8O.C3H6O/c2*1-2-3-4/h4H,2-3H2,1H3;3H,2H2,1H3
InChIKeyYTVMAWXMTJXNNY-UHFFFAOYSA-N
XLogP0.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500118.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propanal;propan-1-ol?
The IUPAC name of propanal;propan-1-ol (CID 19847276) is propanal;propan-1-ol.
What is the SMILES notation for propanal;propan-1-ol?
The canonical SMILES for propanal;propan-1-ol is CCC=O.CCCO.
What is the InChIKey of propanal;propan-1-ol?
The InChIKey is YTVMAWXMTJXNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H8O.C3H6O/c2*1-2-3-4/h4H,2-3H2,1H3;3H,2H2,1H3.
What are the key properties of propanal;propan-1-ol?
propanal;propan-1-ol has a molecular weight of 118.18 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propanal;propan-1-ol is sourced from PubChem (CID 19847276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).