ethylbenzene;1-ethyl-3-ethynylbenzene;propane

C21H28 — CID 171552337

IUPACethylbenzene;1-ethyl-3-ethynylbenzene;propane
SMILESC#Cc1cccc(CC)c1.CCC.CCc1ccccc1
InChIInChI=1S/C10H10.C8H10.C3H8/c1-3-9-6-5-7-10(4-2)8-9;1-2-8-6-4-3-5-7-8;1-3-2/h1,5-8H,4H2,2H3;3-7H,2H2,1H3;3H2,1-2H3
InChIKeyGEOITKSPYQTFKA-UHFFFAOYSA-N
MW280.45 g/mol
LogP5.90
Rot. Bonds2

About ethylbenzene;1-ethyl-3-ethynylbenzene;propane

ethylbenzene;1-ethyl-3-ethynylbenzene;propane (PubChem CID 171552337) has the molecular formula C21H28 and a molecular weight of 280.45 g/mol. Its IUPAC name is ethylbenzene;1-ethyl-3-ethynylbenzene;propane.

Molecular Properties

Compound Nameethylbenzene;1-ethyl-3-ethynylbenzene;propane
PubChem CID171552337
Molecular FormulaC21H28
Molecular Weight280.45 g/mol
Exact Mass280.22
IUPAC Nameethylbenzene;1-ethyl-3-ethynylbenzene;propane
SMILESC#Cc1cccc(CC)c1.CCC.CCc1ccccc1
InChIInChI=1S/C10H10.C8H10.C3H8/c1-3-9-6-5-7-10(4-2)8-9;1-2-8-6-4-3-5-7-8;1-3-2/h1,5-8H,4H2,2H3;3-7H,2H2,1H3;3H2,1-2H3
InChIKeyGEOITKSPYQTFKA-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.45
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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1-ethyl-3-prop-1-ynylbenzene
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sulfanium ethylbenzene
CID 22726309
ethane;ethylbenzene
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1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
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CID 67539193

Frequently Asked Questions

What is the IUPAC name of ethylbenzene;1-ethyl-3-ethynylbenzene;propane?
The IUPAC name of ethylbenzene;1-ethyl-3-ethynylbenzene;propane (CID 171552337) is ethylbenzene;1-ethyl-3-ethynylbenzene;propane.
What is the SMILES notation for ethylbenzene;1-ethyl-3-ethynylbenzene;propane?
The canonical SMILES for ethylbenzene;1-ethyl-3-ethynylbenzene;propane is C#Cc1cccc(CC)c1.CCC.CCc1ccccc1.
What is the InChIKey of ethylbenzene;1-ethyl-3-ethynylbenzene;propane?
The InChIKey is GEOITKSPYQTFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10.C8H10.C3H8/c1-3-9-6-5-7-10(4-2)8-9;1-2-8-6-4-3-5-7-8;1-3-2/h1,5-8H,4H2,2H3;3-7H,2H2,1H3;3H2,1-2H3.
What are the key properties of ethylbenzene;1-ethyl-3-ethynylbenzene;propane?
ethylbenzene;1-ethyl-3-ethynylbenzene;propane has a molecular weight of 280.45 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylbenzene;1-ethyl-3-ethynylbenzene;propane is sourced from PubChem (CID 171552337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).