2,2,3-trideuteriohexadecanal

C16H32O — CID 123908438

IUPAC2,2,3-trideuteriohexadecanal
SMILES[2H]C(CCCCCCCCCCCCC)C([2H])([2H])C=O
InChIInChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3/i14D,15D2
InChIKeyNIOYUNMRJMEDGI-JDMZEJSBSA-N
MW243.45 g/mol
LogP5.67
Rot. Bonds14

About 2,2,3-trideuteriohexadecanal

2,2,3-trideuteriohexadecanal (PubChem CID 123908438) has the molecular formula C16H32O and a molecular weight of 243.45 g/mol. Its IUPAC name is 2,2,3-trideuteriohexadecanal.

Molecular Properties

Compound Name2,2,3-trideuteriohexadecanal
PubChem CID123908438
Molecular FormulaC16H32O
Molecular Weight243.45 g/mol
Exact Mass243.26
IUPAC Name2,2,3-trideuteriohexadecanal
SMILES[2H]C(CCCCCCCCCCCCC)C([2H])([2H])C=O
InChIInChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3/i14D,15D2
InChIKeyNIOYUNMRJMEDGI-JDMZEJSBSA-N
XLogP5.67
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500243.45
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-deuteriooctanal
CID 91365100
1,2,2,3,3-pentadeuteriodecan-1-one
CID 175815992
decanal;decane
CID 157361056
2,4-dideuteriononane
CID 172688950
2-deuteriononan-1-amine
CID 10820665
tetrakis(rhodium);tridecanal
CID 173078093
azane;octadecanal
CID 87079794
decanal;dihydrochloride
CID 87616227
undecanal;hydrate
CID 154984235
ruthenium;tridecanal
CID 175429355
N,N-dimethylformamide;dodecane
CID 174900991
tetradec-3-enal
CID 57184659

Frequently Asked Questions

What is the IUPAC name of 2,2,3-trideuteriohexadecanal?
The IUPAC name of 2,2,3-trideuteriohexadecanal (CID 123908438) is 2,2,3-trideuteriohexadecanal.
What is the SMILES notation for 2,2,3-trideuteriohexadecanal?
The canonical SMILES for 2,2,3-trideuteriohexadecanal is [2H]C(CCCCCCCCCCCCC)C([2H])([2H])C=O.
What is the InChIKey of 2,2,3-trideuteriohexadecanal?
The InChIKey is NIOYUNMRJMEDGI-JDMZEJSBSA-N. The full InChI is InChI=1S/C16H32O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h16H,2-15H2,1H3/i14D,15D2.
What are the key properties of 2,2,3-trideuteriohexadecanal?
2,2,3-trideuteriohexadecanal has a molecular weight of 243.45 g/mol, XLogP of 5.67, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3-trideuteriohexadecanal is sourced from PubChem (CID 123908438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).