1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene

C13H16 — CID 168819244

IUPAC1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene
SMILESC#Cc1cc(C)cc(C(C)C)c1C
InChIInChI=1S/C13H16/c1-6-12-7-10(4)8-13(9(2)3)11(12)5/h1,7-9H,2-5H3
InChIKeySFPLBBZBSKZYAC-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.41
Rot. Bonds1

About 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene

1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene (PubChem CID 168819244) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene
PubChem CID168819244
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene
SMILESC#Cc1cc(C)cc(C(C)C)c1C
InChIInChI=1S/C13H16/c1-6-12-7-10(4)8-13(9(2)3)11(12)5/h1,7-9H,2-5H3
InChIKeySFPLBBZBSKZYAC-UHFFFAOYSA-N
XLogP3.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene?
The IUPAC name of 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene (CID 168819244) is 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene.
What is the SMILES notation for 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene?
The canonical SMILES for 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene is C#Cc1cc(C)cc(C(C)C)c1C.
What is the InChIKey of 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene?
The InChIKey is SFPLBBZBSKZYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-6-12-7-10(4)8-13(9(2)3)11(12)5/h1,7-9H,2-5H3.
What are the key properties of 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene?
1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-2,5-dimethyl-3-propan-2-ylbenzene is sourced from PubChem (CID 168819244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).