1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one

C8H16O — CID 71751283

IUPAC1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one
SMILES[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D
InChIKeyNUJGJRNETVAIRJ-ZEFOBESCSA-N
MW144.31 g/mol
LogP2.55
Rot. Bonds7

About 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one

1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one (PubChem CID 71751283) has the molecular formula C8H16O and a molecular weight of 144.31 g/mol. Its IUPAC name is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one.

Molecular Properties

Compound Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one
PubChem CID71751283
Molecular FormulaC8H16O
Molecular Weight144.31 g/mol
Exact Mass144.22
IUPAC Name1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one
SMILES[2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H]
InChIInChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D
InChIKeyNUJGJRNETVAIRJ-ZEFOBESCSA-N
XLogP2.55
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one with MolForge

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Related Compounds

1,2,2,3,3,4,4,5,5,6,6,7,7,7-tetradecadeuterioheptan-1-one
CID 71317205
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,26-tetrapentacontadeuteriohexacosane
CID 101036681
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,24-heptatetracontadeuteriotetracosanoic acid
CID 102352988
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosadeuteriodecan-1-ol
CID 101266014
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosadeuteriododecanoate
CID 131869390
methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosadeuteriotridecanoate
CID 131869393
1,2,2,3,3-pentadeuteriodecan-1-one
CID 175815992
CID 131878087
CID 131878087
sodium 2,2,3,3,4,4,5,5,6,6,6-undecadeuteriohexanoate
CID 90472108
(3E)-2-deuterio-3-(1,2,2,3,3,4,4,5,5,6,6,6-dodecadeuteriohexylidene)-2-methylbutanedioic acid
CID 10585415
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecadeuterio-N'-hydroxynonanimidamide
CID 172687458
[3-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoyloxy)-2-hydroxypropyl] 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontadeuteriohexadecanoate
CID 173002982

Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one?
The IUPAC name of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one (CID 71751283) is 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one.
What is the SMILES notation for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one?
The canonical SMILES for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one is [2H]C(=O)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])[2H].
What is the InChIKey of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one?
The InChIKey is NUJGJRNETVAIRJ-ZEFOBESCSA-N. The full InChI is InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3/i1D3,2D2,3D2,4D2,5D2,6D2,7D2,8D.
What are the key properties of 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one?
1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one has a molecular weight of 144.31 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-hexadecadeuteriooctan-1-one is sourced from PubChem (CID 71751283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).