1-ethynyl-4-pentylbenzene

C13H16 — CID 2775131

IUPAC1-ethynyl-4-pentylbenzene
SMILESC#Cc1ccc(CCCCC)cc1
InChIInChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
InChIKeyAPGNXGIUUTWIRE-UHFFFAOYSA-N
MW172.27 g/mol
LogP3.40
Rot. Bonds4

About 1-ethynyl-4-pentylbenzene

1-ethynyl-4-pentylbenzene (PubChem CID 2775131) has the molecular formula C13H16 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-ethynyl-4-pentylbenzene.

Molecular Properties

Compound Name1-ethynyl-4-pentylbenzene
PubChem CID2775131
Molecular FormulaC13H16
Molecular Weight172.27 g/mol
Exact Mass172.13
IUPAC Name1-ethynyl-4-pentylbenzene
SMILESC#Cc1ccc(CCCCC)cc1
InChIInChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3
InChIKeyAPGNXGIUUTWIRE-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-4-pentylbenzene?
The IUPAC name of 1-ethynyl-4-pentylbenzene (CID 2775131) is 1-ethynyl-4-pentylbenzene.
What is the SMILES notation for 1-ethynyl-4-pentylbenzene?
The canonical SMILES for 1-ethynyl-4-pentylbenzene is C#Cc1ccc(CCCCC)cc1.
What is the InChIKey of 1-ethynyl-4-pentylbenzene?
The InChIKey is APGNXGIUUTWIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16/c1-3-5-6-7-13-10-8-12(4-2)9-11-13/h2,8-11H,3,5-7H2,1H3.
What are the key properties of 1-ethynyl-4-pentylbenzene?
1-ethynyl-4-pentylbenzene has a molecular weight of 172.27 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-4-pentylbenzene is sourced from PubChem (CID 2775131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).