4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate

C18H22O4 — CID 157180523

IUPAC4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate
SMILESC#CC#CC#CC.CC(C)(C)c1cccc2c1OCO2.O.O
InChIInChI=1S/C11H14O2.C7H4.2H2O/c1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-3-5-7-6-4-2;;/h4-6H,7H2,1-3H3;1H,2H3;2*1H2
InChIKeyYWXKUKLHXAFVTE-UHFFFAOYSA-N
MW302.37 g/mol
LogP1.71
Rot. Bonds

About 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate

4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate (PubChem CID 157180523) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate.

Molecular Properties

Compound Name4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate
PubChem CID157180523
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate
SMILESC#CC#CC#CC.CC(C)(C)c1cccc2c1OCO2.O.O
InChIInChI=1S/C11H14O2.C7H4.2H2O/c1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-3-5-7-6-4-2;;/h4-6H,7H2,1-3H3;1H,2H3;2*1H2
InChIKeyYWXKUKLHXAFVTE-UHFFFAOYSA-N
XLogP1.71
TPSA81.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.71
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

4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
CID 83693436
2-(1,3-benzodioxol-4-yl)-2-methylpropan-1-amine
CID 83830382
2-(1,3-benzodioxol-4-yl)-2-methylpropanal
CID 83685028
4-tert-butyl-1,3-benzodioxole;6-tert-butyl-4-methoxy-1,3-benzodioxole;6-tert-butyl-4-methyl-1,3-benzodioxole;7-tert-butyl-5-methyl-2,3-dihydro-1,4-benzodioxine
CID 157215467
tritriacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131-hexahexacontayne
CID 58354339
5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine
CID 156737877
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
CID 130857097
1-tert-butylnaphthalene;deca-1,3,5,7,9-pentayne;molecular hydrogen
CID 159684662
4-(1,3-benzodioxol-4-ylmethylideneamino)-2-tert-butyl-5-methylphenol
CID 71519741
4-tert-butyl-6-chloro-1,3-benzodioxole
CID 58363516
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656
4-tert-butyl-1,3-benzodioxole;5-tert-butyl-1,3-benzodioxole;7-tert-butyl-2,3-dihydro-1-benzofuran;4-tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
CID 159156326

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate?
The IUPAC name of 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate (CID 157180523) is 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate.
What is the SMILES notation for 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate?
The canonical SMILES for 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate is C#CC#CC#CC.CC(C)(C)c1cccc2c1OCO2.O.O.
What is the InChIKey of 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate?
The InChIKey is YWXKUKLHXAFVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C7H4.2H2O/c1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-3-5-7-6-4-2;;/h4-6H,7H2,1-3H3;1H,2H3;2*1H2.
What are the key properties of 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate?
4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate has a molecular weight of 302.37 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,3-benzodioxole;hepta-1,3,5-triyne;dihydrate is sourced from PubChem (CID 157180523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).