1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene

C16H20O — CID 22568938

IUPAC1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene
SMILESC#Cc1ccc(C2(OCC)CC2)c(C(C)C)c1
InChIInChI=1S/C16H20O/c1-5-13-7-8-15(14(11-13)12(3)4)16(9-10-16)17-6-2/h1,7-8,11-12H,6,9-10H2,2-4H3
InChIKeyXQNFXSZTYFXEJW-UHFFFAOYSA-N
MW228.33 g/mol
LogP3.82
Rot. Bonds4

About 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene

1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene (PubChem CID 22568938) has the molecular formula C16H20O and a molecular weight of 228.33 g/mol. Its IUPAC name is 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene
PubChem CID22568938
Molecular FormulaC16H20O
Molecular Weight228.33 g/mol
Exact Mass228.15
IUPAC Name1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene
SMILESC#Cc1ccc(C2(OCC)CC2)c(C(C)C)c1
InChIInChI=1S/C16H20O/c1-5-13-7-8-15(14(11-13)12(3)4)16(9-10-16)17-6-2/h1,7-8,11-12H,6,9-10H2,2-4H3
InChIKeyXQNFXSZTYFXEJW-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene?
The IUPAC name of 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene (CID 22568938) is 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene.
What is the SMILES notation for 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene?
The canonical SMILES for 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene is C#Cc1ccc(C2(OCC)CC2)c(C(C)C)c1.
What is the InChIKey of 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene?
The InChIKey is XQNFXSZTYFXEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-5-13-7-8-15(14(11-13)12(3)4)16(9-10-16)17-6-2/h1,7-8,11-12H,6,9-10H2,2-4H3.
What are the key properties of 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene?
1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene has a molecular weight of 228.33 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethoxycyclopropyl)-4-ethynyl-2-propan-2-ylbenzene is sourced from PubChem (CID 22568938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).