1,4-diethyl-2-(2-methylpent-3-ynyl)benzene

C16H22 — CID 83920969

IUPAC1,4-diethyl-2-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(CC)ccc1CC
InChIInChI=1S/C16H22/c1-5-8-13(4)11-16-12-14(6-2)9-10-15(16)7-3/h9-10,12-13H,6-7,11H2,1-4H3
InChIKeySXDAODLIIOFQDX-UHFFFAOYSA-N
MW214.35 g/mol
LogP4.01
Rot. Bonds4

About 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene

1,4-diethyl-2-(2-methylpent-3-ynyl)benzene (PubChem CID 83920969) has the molecular formula C16H22 and a molecular weight of 214.35 g/mol. Its IUPAC name is 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene.

Molecular Properties

Compound Name1,4-diethyl-2-(2-methylpent-3-ynyl)benzene
PubChem CID83920969
Molecular FormulaC16H22
Molecular Weight214.35 g/mol
Exact Mass214.17
IUPAC Name1,4-diethyl-2-(2-methylpent-3-ynyl)benzene
SMILESCC#CC(C)Cc1cc(CC)ccc1CC
InChIInChI=1S/C16H22/c1-5-8-13(4)11-16-12-14(6-2)9-10-15(16)7-3/h9-10,12-13H,6-7,11H2,1-4H3
InChIKeySXDAODLIIOFQDX-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
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

1,4-diethyl-2-(2-methylhex-3-ynyl)benzene
CID 83920970
2-bromo-1-ethyl-4-(2-methylpent-3-ynyl)benzene
CID 83921681
5-(2,5-diethylphenyl)-4-methylpentan-2-one
CID 83920938
2-[1-(2,5-diethylphenyl)propan-2-yl]-3-ethyloxirane
CID 83920999
(2R)-1-(3,4-diethylphenyl)propan-2-amine
CID 139743643
2-(2,5-diethylphenyl)ethanamine
CID 117277667
2-(difluoromethyl)-1,4-diethylbenzene
CID 143346890
(2,5-diethylphenyl)methyl-triphenylphosphanium bromide
CID 87629549
(2,4-diethylphenyl)methanol
CID 21414896
1,4-diethyl-2-hex-3-ynylbenzene
CID 83920971
6-(2,5-diethylphenyl)-2-methylhexan-3-amine
CID 83920903
1,2,4-triethylbenzene;1,2,3-trimethylbenzene
CID 160595635

Frequently Asked Questions

What is the IUPAC name of 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene?
The IUPAC name of 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene (CID 83920969) is 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene.
What is the SMILES notation for 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene?
The canonical SMILES for 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene is CC#CC(C)Cc1cc(CC)ccc1CC.
What is the InChIKey of 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene?
The InChIKey is SXDAODLIIOFQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22/c1-5-8-13(4)11-16-12-14(6-2)9-10-15(16)7-3/h9-10,12-13H,6-7,11H2,1-4H3.
What are the key properties of 1,4-diethyl-2-(2-methylpent-3-ynyl)benzene?
1,4-diethyl-2-(2-methylpent-3-ynyl)benzene has a molecular weight of 214.35 g/mol, XLogP of 4.01, 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-(2-methylpent-3-ynyl)benzene is sourced from PubChem (CID 83920969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).