2-deuterio-2-tridec-1-en-2-yloxan-4-one

C18H32O2 — CID 102165561

IUPAC2-deuterio-2-tridec-1-en-2-yloxan-4-one
SMILES[2H]C1(C(=C)CCCCCCCCCCC)CC(=O)CCO1
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)18-15-17(19)13-14-20-18/h18H,2-15H2,1H3/i18D
InChIKeyGZTUXOXASNGMIN-VAAKKRCDSA-N
MW281.46 g/mol
LogP5.21
Rot. Bonds11

About 2-deuterio-2-tridec-1-en-2-yloxan-4-one

2-deuterio-2-tridec-1-en-2-yloxan-4-one (PubChem CID 102165561) has the molecular formula C18H32O2 and a molecular weight of 281.46 g/mol. Its IUPAC name is 2-deuterio-2-tridec-1-en-2-yloxan-4-one.

Molecular Properties

Compound Name2-deuterio-2-tridec-1-en-2-yloxan-4-one
PubChem CID102165561
Molecular FormulaC18H32O2
Molecular Weight281.46 g/mol
Exact Mass281.25
IUPAC Name2-deuterio-2-tridec-1-en-2-yloxan-4-one
SMILES[2H]C1(C(=C)CCCCCCCCCCC)CC(=O)CCO1
InChIInChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)18-15-17(19)13-14-20-18/h18H,2-15H2,1H3/i18D
InChIKeyGZTUXOXASNGMIN-VAAKKRCDSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.46
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-Butyl-2,2-dimethyl-5-methylideneoxan-4-one
CID 11183194
2-(3-Methylideneoxan-2-yl)acetaldehyde
CID 130026303
7-(Methoxymethyl)oct-7-en-2-one
CID 90464295
3-Methyl-1-(oxan-2-yl)but-3-en-2-one
CID 104249808
2-(6-Pentyloxan-2-yl)prop-2-enal
CID 142330840
10-(5,8,11-Trioxododec-1-en-3-yloxy)dodec-11-ene-2,5,8-trione
CID 175457452
(2,5-Dimethylidenecyclopentyl) 22-oxotricosanoate
CID 176869985
1-[(2S,4E,6S)-6-ethyl-4-(trimethylsilylmethylidene)oxan-2-yl]octan-2-one
CID 11573385
6-Pentyl-8-oxabicyclo[3.2.1]oct-6-EN-3-one
CID 13182340
5-(Oxan-2-yl)hex-5-en-2-one
CID 86206009
(2S,6S)-2-hexyl-6-(2-methylprop-1-enyl)oxan-4-one
CID 101354241
(2S,6S)-2-ethenyl-6-hexyloxan-4-one
CID 101354253

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-2-tridec-1-en-2-yloxan-4-one?
The IUPAC name of 2-deuterio-2-tridec-1-en-2-yloxan-4-one (CID 102165561) is 2-deuterio-2-tridec-1-en-2-yloxan-4-one.
What is the SMILES notation for 2-deuterio-2-tridec-1-en-2-yloxan-4-one?
The canonical SMILES for 2-deuterio-2-tridec-1-en-2-yloxan-4-one is [2H]C1(C(=C)CCCCCCCCCCC)CC(=O)CCO1.
What is the InChIKey of 2-deuterio-2-tridec-1-en-2-yloxan-4-one?
The InChIKey is GZTUXOXASNGMIN-VAAKKRCDSA-N. The full InChI is InChI=1S/C18H32O2/c1-3-4-5-6-7-8-9-10-11-12-16(2)18-15-17(19)13-14-20-18/h18H,2-15H2,1H3/i18D.
What are the key properties of 2-deuterio-2-tridec-1-en-2-yloxan-4-one?
2-deuterio-2-tridec-1-en-2-yloxan-4-one has a molecular weight of 281.46 g/mol, XLogP of 5.21, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-2-tridec-1-en-2-yloxan-4-one is sourced from PubChem (CID 102165561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).