2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene

C16H20O — CID 598597

IUPAC2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene
SMILESCC(C)OC1C(C#Cc2ccccc2)C1(C)C
InChIInChI=1S/C16H20O/c1-12(2)17-15-14(16(15,3)4)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,1-4H3
InChIKeyGVFSBVZIMKTRQM-UHFFFAOYSA-N
MW228.34 g/mol
LogP3.49
Rot. Bonds2

About 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene

2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene (PubChem CID 598597) has the molecular formula C16H20O and a molecular weight of 228.34 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene.

Molecular Properties

Compound Name2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene
PubChem CID598597
Molecular FormulaC16H20O
Molecular Weight228.34 g/mol
Exact Mass228.15
IUPAC Name2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene
SMILESCC(C)OC1C(C#Cc2ccccc2)C1(C)C
InChIInChI=1S/C16H20O/c1-12(2)17-15-14(16(15,3)4)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,1-4H3
InChIKeyGVFSBVZIMKTRQM-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 53.49
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 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene?
The IUPAC name of 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene (CID 598597) is 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene.
What is the SMILES notation for 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene?
The canonical SMILES for 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene is CC(C)OC1C(C#Cc2ccccc2)C1(C)C.
What is the InChIKey of 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene?
The InChIKey is GVFSBVZIMKTRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O/c1-12(2)17-15-14(16(15,3)4)11-10-13-8-6-5-7-9-13/h5-9,12,14-15H,1-4H3.
What are the key properties of 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene?
2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene has a molecular weight of 228.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3-propan-2-yloxycyclopropyl)ethynylbenzene is sourced from PubChem (CID 598597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).