1,4-diethyl-2-hex-3-ynylbenzene

C16H22 — CID 83920971

IUPAC1,4-diethyl-2-hex-3-ynylbenzene
SMILESCCC#CCCc1cc(CC)ccc1CC
InChIInChI=1S/C16H22/c1-4-7-8-9-10-16-13-14(5-2)11-12-15(16)6-3/h11-13H,4-6,9-10H2,1-3H3
InChIKeyBKNRTBZAAKWHLO-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.16
Rot. Bonds4

About 1,4-diethyl-2-hex-3-ynylbenzene

1,4-diethyl-2-hex-3-ynylbenzene (PubChem CID 83920971) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,4-diethyl-2-hex-3-ynylbenzene.

Molecular Properties

Compound Name1,4-diethyl-2-hex-3-ynylbenzene
PubChem CID83920971
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1,4-diethyl-2-hex-3-ynylbenzene
SMILESCCC#CCCc1cc(CC)ccc1CC
InChIInChI=1S/C16H22/c1-4-7-8-9-10-16-13-14(5-2)11-12-15(16)6-3/h11-13H,4-6,9-10H2,1-3H3
InChIKeyBKNRTBZAAKWHLO-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 54.16
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

2-(2,5-diethylphenyl)ethanamine
CID 117277667
1,4-diethyl-2-(2-methylhex-3-ynyl)benzene
CID 83920970
2-(3-chloropropyl)-1,4-diethylbenzene
CID 83920895
2-bromo-1-hex-3-ynyl-4-methylbenzene
CID 83924484
2,4-diethyl-1-pent-4-ynylbenzene
CID 123845547
4-hex-3-ynyl-3-methylphenol
CID 83923359
1,2-diethyl-4-propylbenzene
CID 54363919
1-ethoxy-4-ethyl-2-pent-3-ynylbenzene
CID 83942596
4-tert-butyl-1-ethyl-2-pent-3-ynylbenzene
CID 83927593
(2,4-diethylphenyl)methanol
CID 21414896
1-[2-[2-(2,4-diethylphenyl)ethoxy]ethyl]-2,4-diethylbenzene
CID 139601632
1-benzyl-2,4-diethylbenzene
CID 139691839

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-2-hex-3-ynylbenzene?
The IUPAC name of 1,4-diethyl-2-hex-3-ynylbenzene (CID 83920971) is 1,4-diethyl-2-hex-3-ynylbenzene.
What is the SMILES notation for 1,4-diethyl-2-hex-3-ynylbenzene?
The canonical SMILES for 1,4-diethyl-2-hex-3-ynylbenzene is CCC#CCCc1cc(CC)ccc1CC.
What is the InChIKey of 1,4-diethyl-2-hex-3-ynylbenzene?
The InChIKey is BKNRTBZAAKWHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-4-7-8-9-10-16-13-14(5-2)11-12-15(16)6-3/h11-13H,4-6,9-10H2,1-3H3.
What are the key properties of 1,4-diethyl-2-hex-3-ynylbenzene?
1,4-diethyl-2-hex-3-ynylbenzene has a molecular weight of 214.35 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diethyl-2-hex-3-ynylbenzene is sourced from PubChem (CID 83920971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).