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

C13H20O2 — CID 11769782

IUPAC1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene
SMILES[2H]C([2H])([2H])CCCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3/h8-10H,4-7H2,1-3H3/i1D3
InChIKeyLSPSEUBXQFHRGA-FIBGUPNXSA-N
MW211.32 g/mol
LogP3.44
Rot. Bonds7

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

1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene (PubChem CID 11769782) has the molecular formula C13H20O2 and a molecular weight of 211.32 g/mol. Its IUPAC name is 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene
PubChem CID11769782
Molecular FormulaC13H20O2
Molecular Weight211.32 g/mol
Exact Mass211.17
IUPAC Name1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene
SMILES[2H]C([2H])([2H])CCCCc1cc(OC)cc(OC)c1
InChIInChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3/h8-10H,4-7H2,1-3H3/i1D3
InChIKeyLSPSEUBXQFHRGA-FIBGUPNXSA-N
XLogP3.44
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3,5-dimethoxybenzene
CID 524875
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
1-[2-(3,5-dimethoxyphenyl)ethyl]-3,5-dimethoxybenzene
CID 4670736
5-(5,5,5-trideuteriopentyl)benzene-1,3-diol
CID 11286856
1,3-dimethoxy-5-non-8-ynylbenzene
CID 10978220
8-(3,5-dimethoxyphenyl)octanoic acid
CID 14427818
1-(2-bromoethyl)-3,5-dimethoxybenzene
CID 12560827
3-butyl-5-methoxyphenol
CID 12836529
sodium 2-(3,5-dimethoxyphenyl)ethanolate
CID 175142417
2-(3,5-dimethoxyphenyl)ethyl-trimethoxysilane
CID 59566880
1-methoxy-3-nonadecylbenzene
CID 154507578
N-butylsulfanyl-2-(3,5-dimethoxyphenyl)ethanamine
CID 175843537

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene?
The IUPAC name of 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene (CID 11769782) is 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene.
What is the SMILES notation for 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene?
The canonical SMILES for 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene is [2H]C([2H])([2H])CCCCc1cc(OC)cc(OC)c1.
What is the InChIKey of 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene?
The InChIKey is LSPSEUBXQFHRGA-FIBGUPNXSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-5-6-7-11-8-12(14-2)10-13(9-11)15-3/h8-10H,4-7H2,1-3H3/i1D3.
What are the key properties of 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene?
1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene has a molecular weight of 211.32 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-(5,5,5-trideuteriopentyl)benzene is sourced from PubChem (CID 11769782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).