2-(2-deuteriododecyl)-2H-pyran

C17H30O — CID 140993241

IUPAC2-(2-deuteriododecyl)-2H-pyran
SMILES[2H]C(CCCCCCCCCC)CC1C=CC=CO1
InChIInChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18-17/h12-13,15-17H,2-11,14H2,1H3/i11D
InChIKeyXQQMOCHUFMUPTF-WORMITQPSA-N
MW251.43 g/mol
LogP5.77
Rot. Bonds11

About 2-(2-deuteriododecyl)-2H-pyran

2-(2-deuteriododecyl)-2H-pyran (PubChem CID 140993241) has the molecular formula C17H30O and a molecular weight of 251.43 g/mol. Its IUPAC name is 2-(2-deuteriododecyl)-2H-pyran.

Molecular Properties

Compound Name2-(2-deuteriododecyl)-2H-pyran
PubChem CID140993241
Molecular FormulaC17H30O
Molecular Weight251.43 g/mol
Exact Mass251.24
IUPAC Name2-(2-deuteriododecyl)-2H-pyran
SMILES[2H]C(CCCCCCCCCC)CC1C=CC=CO1
InChIInChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18-17/h12-13,15-17H,2-11,14H2,1H3/i11D
InChIKeyXQQMOCHUFMUPTF-WORMITQPSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500251.43
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(1E)-1-ethoxybuta-1,3-dienyl]cyclohexene
CID 11229119
(2S,6R)-2,6-diheptyl-3,6-dihydro-2H-pyran
CID 101463857
(1Z)-3-methoxycyclooctene
CID 12522564
2-heptyl-3,4-dimethyl-2H-pyran
CID 67283434
3-methyl-2-octyl-2H-pyran
CID 85787136
Hexopyrane
CID 129692864
Demethylheptylpyran
CID 129719097
4-fluoro-2-heptyl-2H-pyran
CID 139618246
2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene
CID 143772912
(2E,3Z)-2-ethylidene-3-(2-fluoroethylidene)-6-propyloxane
CID 144232410
2-Decoxy-1,6-difluoro-6-iodocyclohexa-1,3-diene
CID 154481307
1-Fluoro-2-heptoxycyclohexa-1,3-diene
CID 173180387

Frequently Asked Questions

What is the IUPAC name of 2-(2-deuteriododecyl)-2H-pyran?
The IUPAC name of 2-(2-deuteriododecyl)-2H-pyran (CID 140993241) is 2-(2-deuteriododecyl)-2H-pyran.
What is the SMILES notation for 2-(2-deuteriododecyl)-2H-pyran?
The canonical SMILES for 2-(2-deuteriododecyl)-2H-pyran is [2H]C(CCCCCCCCCC)CC1C=CC=CO1.
What is the InChIKey of 2-(2-deuteriododecyl)-2H-pyran?
The InChIKey is XQQMOCHUFMUPTF-WORMITQPSA-N. The full InChI is InChI=1S/C17H30O/c1-2-3-4-5-6-7-8-9-10-11-14-17-15-12-13-16-18-17/h12-13,15-17H,2-11,14H2,1H3/i11D.
What are the key properties of 2-(2-deuteriododecyl)-2H-pyran?
2-(2-deuteriododecyl)-2H-pyran has a molecular weight of 251.43 g/mol, XLogP of 5.77, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-deuteriododecyl)-2H-pyran is sourced from PubChem (CID 140993241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).