acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane

C15H22O2 — CID 142810291

IUPACacetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
SMILESC#C.CC(C)C.CCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H10O2.C4H10.C2H2/c1-2-7-3-4-8-9(5-7)11-6-10-8;1-4(2)3;1-2/h3-5H,2,6H2,1H3;4H,1-3H3;1-2H
InChIKeyZOYIEJQSJCTTFE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.89
Rot. Bonds1

About acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane

acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane (PubChem CID 142810291) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane.

Molecular Properties

Compound Nameacetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
PubChem CID142810291
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nameacetylene;5-ethyl-1,3-benzodioxole;2-methylpropane
SMILESC#C.CC(C)C.CCc1ccc2c(c1)OCO2
InChIInChI=1S/C9H10O2.C4H10.C2H2/c1-2-7-3-4-8-9(5-7)11-6-10-8;1-4(2)3;1-2/h3-5H,2,6H2,1H3;4H,1-3H3;1-2H
InChIKeyZOYIEJQSJCTTFE-UHFFFAOYSA-N
XLogP3.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.89
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

5-ethyl-1,3-benzodioxole;N-methylethanamine
CID 158103316
1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine
CID 551630
N-(1,3-benzodioxol-5-ylmethyl)-1-(4-ethylphenyl)methanamine;hydrobromide
CID 75531515
11,24-diethyl-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene
CID 3355803
5-pent-2-ynyl-1,3-benzodioxole
CID 175908044
5-(2-methylpropyl)-1,3-benzodioxole;6-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 162024292
3-(1,3-benzodioxol-5-yl)-2-methylpropanoic acid
CID 19614615
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
(2S)-1-(1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 854031
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
5-(4-ethylphenoxy)-1,3-benzodioxole
CID 142013581
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998

Frequently Asked Questions

What is the IUPAC name of acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane?
The IUPAC name of acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane (CID 142810291) is acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane.
What is the SMILES notation for acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane?
The canonical SMILES for acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane is C#C.CC(C)C.CCc1ccc2c(c1)OCO2.
What is the InChIKey of acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane?
The InChIKey is ZOYIEJQSJCTTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C4H10.C2H2/c1-2-7-3-4-8-9(5-7)11-6-10-8;1-4(2)3;1-2/h3-5H,2,6H2,1H3;4H,1-3H3;1-2H.
What are the key properties of acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane?
acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane has a molecular weight of 234.34 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-ethyl-1,3-benzodioxole;2-methylpropane is sourced from PubChem (CID 142810291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).