1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene

C10H14O — CID 90471106

IUPAC1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene
SMILES[2H]Oc1c([2H])c([2H])c(CCCC)c([2H])c1[2H]
InChIInChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3/i5D,6D,7D,8D/hD
InChIKeyCYYZDBDROVLTJU-QBYFNKCPSA-N
MW155.25 g/mol
LogP2.73
Rot. Bonds4

About 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene

1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene (PubChem CID 90471106) has the molecular formula C10H14O and a molecular weight of 155.25 g/mol. Its IUPAC name is 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene.

Molecular Properties

Compound Name1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene
PubChem CID90471106
Molecular FormulaC10H14O
Molecular Weight155.25 g/mol
Exact Mass155.14
IUPAC Name1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene
SMILES[2H]Oc1c([2H])c([2H])c(CCCC)c([2H])c1[2H]
InChIInChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3/i5D,6D,7D,8D/hD
InChIKeyCYYZDBDROVLTJU-QBYFNKCPSA-N
XLogP2.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.25
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,5-dibutylphenol
CID 15936149
2,3,5,6-tetradeuterio-4-(1,1-dideuteriopropyl)phenol
CID 101457545
4-butylphenol;tungsten
CID 174758928
3-butyl-5-propylphenol
CID 69337384
lithium;4-butylphenol;hydride
CID 174758234
1-deuterio-2-pentadecylbenzene
CID 175811828
1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119
butylbenzene;hydroxylamine
CID 175142403
CID 175718629
CID 175718629
1-butyl-4-nonylbenzene
CID 59545302
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene?
The IUPAC name of 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene (CID 90471106) is 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene.
What is the SMILES notation for 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene?
The canonical SMILES for 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene is [2H]Oc1c([2H])c([2H])c(CCCC)c([2H])c1[2H].
What is the InChIKey of 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene?
The InChIKey is CYYZDBDROVLTJU-QBYFNKCPSA-N. The full InChI is InChI=1S/C10H14O/c1-2-3-4-9-5-7-10(11)8-6-9/h5-8,11H,2-4H2,1H3/i5D,6D,7D,8D/hD.
What are the key properties of 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene?
1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene has a molecular weight of 155.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2,3,5,6-tetradeuterio-4-deuteriooxybenzene is sourced from PubChem (CID 90471106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).