1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene

C16H22O — CID 83940871

IUPAC1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene
SMILESC#CCC(CC)c1cc(C)c(OCC)cc1C
InChIInChI=1S/C16H22O/c1-6-9-14(7-2)15-10-13(5)16(17-8-3)11-12(15)4/h1,10-11,14H,7-9H2,2-5H3
InChIKeyOWFWUIDAZCSKIV-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.22
Rot. Bonds5

About 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene

1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene (PubChem CID 83940871) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene.

Molecular Properties

Compound Name1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene
PubChem CID83940871
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene
SMILESC#CCC(CC)c1cc(C)c(OCC)cc1C
InChIInChI=1S/C16H22O/c1-6-9-14(7-2)15-10-13(5)16(17-8-3)11-12(15)4/h1,10-11,14H,7-9H2,2-5H3
InChIKeyOWFWUIDAZCSKIV-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxy-2,5-dimethylphenyl)-N-methylbutan-1-amine
CID 112508260
2-(4-methoxy-2,5-dimethylphenyl)butan-1-ol
CID 82077691
1-(4-ethoxy-2,5-dimethylphenyl)ethane-1,2-diol
CID 82284052
2-(4-methoxy-2,5-dimethylphenyl)butan-1-amine
CID 82077546
2-chloro-4-hex-5-yn-3-yl-1,3-dimethyl-5-propoxybenzene
CID 83938031
1-(4-ethoxy-2,5-dimethylphenyl)-2-(propan-2-ylamino)ethanol
CID 112510507
2-(4-ethoxy-2,5-dimethylphenyl)-4-methylpentanoic acid
CID 112509429
4-hex-5-yn-3-yl-1,2-dimethylbenzene
CID 83927933
4-hex-5-yn-3-yl-3,5-dimethylphenol
CID 83923484
1-ethoxy-4-ethyl-2,5-dimethylbenzene
CID 84761080
2-(4-ethoxy-2,5-dimethylphenyl)-2-methoxy-N-methylethanamine
CID 112512308
2-(4-ethoxy-2,5-dimethylphenyl)-2-(ethylamino)ethanol
CID 112512309

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene?
The IUPAC name of 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene (CID 83940871) is 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene.
What is the SMILES notation for 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene?
The canonical SMILES for 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene is C#CCC(CC)c1cc(C)c(OCC)cc1C.
What is the InChIKey of 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene?
The InChIKey is OWFWUIDAZCSKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-6-9-14(7-2)15-10-13(5)16(17-8-3)11-12(15)4/h1,10-11,14H,7-9H2,2-5H3.
What are the key properties of 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene?
1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene has a molecular weight of 230.35 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-hex-5-yn-3-yl-2,5-dimethylbenzene is sourced from PubChem (CID 83940871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).