(113C)propanal

C3H6O — CID 71309167

IUPAC(113C)propanal
SMILESCC[13CH]=O
InChIInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i3+1
InChIKeyNBBJYMSMWIIQGU-LBPDFUHNSA-N
MW59.07 g/mol
LogP0.60
Rot. Bonds1

About (113C)propanal

(113C)propanal (PubChem CID 71309167) has the molecular formula C3H6O and a molecular weight of 59.07 g/mol. Its IUPAC name is (113C)propanal.

Molecular Properties

Compound Name(113C)propanal
PubChem CID71309167
Molecular FormulaC3H6O
Molecular Weight59.07 g/mol
Exact Mass59.05
IUPAC Name(113C)propanal
SMILESCC[13CH]=O
InChIInChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i3+1
InChIKeyNBBJYMSMWIIQGU-LBPDFUHNSA-N
XLogP0.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50059.07
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Acetaldehyde
CID 177
Butanal
CID 261
Methylglyoxal
CID 880
Propanal
CID 527
(2H4)Acetaldehyde
CID 123124
Acetaldehyde-2,2,2-d3
CID 140625
Acetaldehyde-13C2
CID 10942333
N-Butyraldehyde-D8
CID 12198210
Propionaldehyde-2,2,3,3,3-D5
CID 56845944
Propionaldehyde-2,2-d2
CID 12201346
Hydroxypropyl
CID 53627505
Propanal, 2-fluoro-
CID 11240423

Frequently Asked Questions

What is the IUPAC name of (113C)propanal?
The IUPAC name of (113C)propanal (CID 71309167) is (113C)propanal.
What is the SMILES notation for (113C)propanal?
The canonical SMILES for (113C)propanal is CC[13CH]=O.
What is the InChIKey of (113C)propanal?
The InChIKey is NBBJYMSMWIIQGU-LBPDFUHNSA-N. The full InChI is InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3/i3+1.
What are the key properties of (113C)propanal?
(113C)propanal has a molecular weight of 59.07 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (113C)propanal is sourced from PubChem (CID 71309167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).