1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate

C20H28O4 — CID 160884376

IUPAC1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate
SMILESCC#CC#CC#CC.COc1ccc(C(C)(C)C)c(OC)c1.O.O
InChIInChI=1S/C12H18O2.C8H6.2H2O/c1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-3-5-7-8-6-4-2;;/h6-8H,1-5H3;1-2H3;2*1H2
InChIKeyGMLQKASQRJWJFI-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.39
Rot. Bonds2

About 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate

1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate (PubChem CID 160884376) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate.

Molecular Properties

Compound Name1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate
PubChem CID160884376
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate
SMILESCC#CC#CC#CC.COc1ccc(C(C)(C)C)c(OC)c1.O.O
InChIInChI=1S/C12H18O2.C8H6.2H2O/c1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-3-5-7-8-6-4-2;;/h6-8H,1-5H3;1-2H3;2*1H2
InChIKeyGMLQKASQRJWJFI-UHFFFAOYSA-N
XLogP2.39
TPSA81.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-methoxy-2-phenoxybenzene
CID 143202933
1-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448
2-(2,4-dimethoxyphenyl)-1-methoxypropan-2-amine
CID 62801794
2-(2,4-dimethoxyphenyl)propane-1,2-diol
CID 82713060
(2R)-2-(2,4-dimethoxyphenyl)pentan-2-ol
CID 97048528
2-(2,4-dimethoxyphenyl)-2-hydroxypropanamide
CID 62215379
3-(2,4-dimethoxyphenyl)pentan-3-ol
CID 62801128
1-(1,1-difluoropropyl)-2,4-dimethoxybenzene
CID 116841246
1-(3,3-dimethylbut-1-ynyl)-2,4-dimethoxybenzene
CID 160733436
2-tert-butyl-4-methoxy-1-methylbenzene;hydrofluoride
CID 157336845
3-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588734
3,5-ditert-butyl-2,6-bis(2,4-dimethoxyphenyl)phenol
CID 10435212

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate?
The IUPAC name of 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate (CID 160884376) is 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate.
What is the SMILES notation for 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate?
The canonical SMILES for 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate is CC#CC#CC#CC.COc1ccc(C(C)(C)C)c(OC)c1.O.O.
What is the InChIKey of 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate?
The InChIKey is GMLQKASQRJWJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2.C8H6.2H2O/c1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-3-5-7-8-6-4-2;;/h6-8H,1-5H3;1-2H3;2*1H2.
What are the key properties of 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate?
1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate has a molecular weight of 332.44 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2,4-dimethoxybenzene;octa-2,4,6-triyne;dihydrate is sourced from PubChem (CID 160884376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).