[4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene

C13H14O — CID 101384461

IUPAC[4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene
SMILES[2H]C#CC(C)(OC/C=C/[2H])c1ccccc1
InChIInChI=1S/C13H14O/c1-4-11-14-13(3,5-2)12-9-7-6-8-10-12/h2,4,6-10H,1,11H2,3H3/i1D,2D/b4-1+
InChIKeyGWOPOSOALALBRZ-GLPKNQCBSA-N
MW188.27 g/mol
LogP2.74
Rot. Bonds4

About [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene

[4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene (PubChem CID 101384461) has the molecular formula C13H14O and a molecular weight of 188.27 g/mol. Its IUPAC name is [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene.

Molecular Properties

Compound Name[4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene
PubChem CID101384461
Molecular FormulaC13H14O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name[4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene
SMILES[2H]C#CC(C)(OC/C=C/[2H])c1ccccc1
InChIInChI=1S/C13H14O/c1-4-11-14-13(3,5-2)12-9-7-6-8-10-12/h2,4,6-10H,1,11H2,3H3/i1D,2D/b4-1+
InChIKeyGWOPOSOALALBRZ-GLPKNQCBSA-N
XLogP2.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-prop-2-enoxypent-3-yn-2-ylbenzene
CID 11321595
[(2S)-2-(methoxymethoxy)but-3-yn-2-yl]benzene
CID 124584766
[(2S)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966369
[(2R)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966368
2-[(2S)-2-phenylbut-3-yn-2-yl]oxyethanol
CID 97289363
(2R)-2-phenyl-2-prop-2-enoxypent-4-en-1-ol
CID 101079972
2-[(E)-dec-5-enoxy]but-3-yn-2-ylbenzene
CID 122215800
2-phenyl-2-phenylmethoxypropanenitrile
CID 162364617
[(3S)-3-methylpent-1-yn-3-yl]benzene
CID 11708103
(2-nitro-1-phenyl-1-prop-2-enoxyethyl)benzene
CID 11000538
tert-butyl-dimethyl-(2-phenylbut-3-yn-2-yloxy)silane
CID 24898876
[(3S,4R)-3,4-bis(prop-2-enoxy)hepta-1,6-dien-4-yl]benzene
CID 101079968

Frequently Asked Questions

What is the IUPAC name of [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene?
The IUPAC name of [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene (CID 101384461) is [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene.
What is the SMILES notation for [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene?
The canonical SMILES for [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene is [2H]C#CC(C)(OC/C=C/[2H])c1ccccc1.
What is the InChIKey of [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene?
The InChIKey is GWOPOSOALALBRZ-GLPKNQCBSA-N. The full InChI is InChI=1S/C13H14O/c1-4-11-14-13(3,5-2)12-9-7-6-8-10-12/h2,4,6-10H,1,11H2,3H3/i1D,2D/b4-1+.
What are the key properties of [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene?
[4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene has a molecular weight of 188.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-deuterio-2-(3-deuterioprop-2-enoxy)but-3-yn-2-yl]benzene is sourced from PubChem (CID 101384461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).