2-deuteriohexanal

C6H12O — CID 18652427

IUPAC2-deuteriohexanal
SMILES[2H]C(C=O)CCCC
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i5D
InChIKeyJARKCYVAAOWBJS-UICOGKGYSA-N
MW101.17 g/mol
LogP1.77
Rot. Bonds4

About 2-deuteriohexanal

2-deuteriohexanal (PubChem CID 18652427) has the molecular formula C6H12O and a molecular weight of 101.17 g/mol. Its IUPAC name is 2-deuteriohexanal.

Molecular Properties

Compound Name2-deuteriohexanal
PubChem CID18652427
Molecular FormulaC6H12O
Molecular Weight101.17 g/mol
Exact Mass101.10
IUPAC Name2-deuteriohexanal
SMILES[2H]C(C=O)CCCC
InChIInChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i5D
InChIKeyJARKCYVAAOWBJS-UICOGKGYSA-N
XLogP1.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-deuteriohexanal?
The IUPAC name of 2-deuteriohexanal (CID 18652427) is 2-deuteriohexanal.
What is the SMILES notation for 2-deuteriohexanal?
The canonical SMILES for 2-deuteriohexanal is [2H]C(C=O)CCCC.
What is the InChIKey of 2-deuteriohexanal?
The InChIKey is JARKCYVAAOWBJS-UICOGKGYSA-N. The full InChI is InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3/i5D.
What are the key properties of 2-deuteriohexanal?
2-deuteriohexanal has a molecular weight of 101.17 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuteriohexanal is sourced from PubChem (CID 18652427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).