1-hex-5-ynyl-2,3,5-trimethylbenzene

C15H20 — CID 91149664

IUPAC1-hex-5-ynyl-2,3,5-trimethylbenzene
SMILESC#CCCCCc1cc(C)cc(C)c1C
InChIInChI=1S/C15H20/c1-5-6-7-8-9-15-11-12(2)10-13(3)14(15)4/h1,10-11H,6-9H2,2-4H3
InChIKeyKCBPAUMISRKUKW-UHFFFAOYSA-N
MW200.32 g/mol
LogP3.96
Rot. Bonds4

About 1-hex-5-ynyl-2,3,5-trimethylbenzene

1-hex-5-ynyl-2,3,5-trimethylbenzene (PubChem CID 91149664) has the molecular formula C15H20 and a molecular weight of 200.32 g/mol. Its IUPAC name is 1-hex-5-ynyl-2,3,5-trimethylbenzene.

Molecular Properties

Compound Name1-hex-5-ynyl-2,3,5-trimethylbenzene
PubChem CID91149664
Molecular FormulaC15H20
Molecular Weight200.32 g/mol
Exact Mass200.16
IUPAC Name1-hex-5-ynyl-2,3,5-trimethylbenzene
SMILESC#CCCCCc1cc(C)cc(C)c1C
InChIInChI=1S/C15H20/c1-5-6-7-8-9-15-11-12(2)10-13(3)14(15)4/h1,10-11H,6-9H2,2-4H3
InChIKeyKCBPAUMISRKUKW-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 53.96
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-hex-5-ynyl-2,3,5-trimethylbenzene?
The IUPAC name of 1-hex-5-ynyl-2,3,5-trimethylbenzene (CID 91149664) is 1-hex-5-ynyl-2,3,5-trimethylbenzene.
What is the SMILES notation for 1-hex-5-ynyl-2,3,5-trimethylbenzene?
The canonical SMILES for 1-hex-5-ynyl-2,3,5-trimethylbenzene is C#CCCCCc1cc(C)cc(C)c1C.
What is the InChIKey of 1-hex-5-ynyl-2,3,5-trimethylbenzene?
The InChIKey is KCBPAUMISRKUKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20/c1-5-6-7-8-9-15-11-12(2)10-13(3)14(15)4/h1,10-11H,6-9H2,2-4H3.
What are the key properties of 1-hex-5-ynyl-2,3,5-trimethylbenzene?
1-hex-5-ynyl-2,3,5-trimethylbenzene has a molecular weight of 200.32 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hex-5-ynyl-2,3,5-trimethylbenzene is sourced from PubChem (CID 91149664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).