5-(5,5,5-trideuteriopentyl)benzene-1,3-diol

C11H16O2 — CID 11286856

IUPAC5-(5,5,5-trideuteriopentyl)benzene-1,3-diol
SMILES[2H]C([2H])([2H])CCCCc1cc(O)cc(O)c1
InChIInChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3/i1D3
InChIKeyIRMPFYJSHJGOPE-FIBGUPNXSA-N
MW183.27 g/mol
LogP2.83
Rot. Bonds5

About 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol

5-(5,5,5-trideuteriopentyl)benzene-1,3-diol (PubChem CID 11286856) has the molecular formula C11H16O2 and a molecular weight of 183.27 g/mol. Its IUPAC name is 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol.

Molecular Properties

Compound Name5-(5,5,5-trideuteriopentyl)benzene-1,3-diol
PubChem CID11286856
Molecular FormulaC11H16O2
Molecular Weight183.27 g/mol
Exact Mass183.13
IUPAC Name5-(5,5,5-trideuteriopentyl)benzene-1,3-diol
SMILES[2H]C([2H])([2H])CCCCc1cc(O)cc(O)c1
InChIInChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3/i1D3
InChIKeyIRMPFYJSHJGOPE-FIBGUPNXSA-N
XLogP2.83
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 175718629
CID 175718629
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
CID 101039631
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044
3-ethyl-5-pentylphenol
CID 130224031
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
3,5-dibutylphenol
CID 15936149
5-propylbenzene-1,3-diol
CID 3083600
1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene
CID 11769782
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
CID 22559423

Frequently Asked Questions

What is the IUPAC name of 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol?
The IUPAC name of 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol (CID 11286856) is 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol.
What is the SMILES notation for 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol?
The canonical SMILES for 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol is [2H]C([2H])([2H])CCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol?
The InChIKey is IRMPFYJSHJGOPE-FIBGUPNXSA-N. The full InChI is InChI=1S/C11H16O2/c1-2-3-4-5-9-6-10(12)8-11(13)7-9/h6-8,12-13H,2-5H2,1H3/i1D3.
What are the key properties of 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol?
5-(5,5,5-trideuteriopentyl)benzene-1,3-diol has a molecular weight of 183.27 g/mol, XLogP of 2.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5,5-trideuteriopentyl)benzene-1,3-diol is sourced from PubChem (CID 11286856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).