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

C16H22O — CID 83942081

IUPAC2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene
SMILESCC#CCC(C)c1cc(C)cc(C)c1OCC
InChIInChI=1S/C16H22O/c1-6-8-9-13(4)15-11-12(3)10-14(5)16(15)17-7-2/h10-11,13H,7,9H2,1-5H3
InChIKeyVZYGRXARXWMDQE-UHFFFAOYSA-N
MW230.35 g/mol
LogP4.22
Rot. Bonds4

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

2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene (PubChem CID 83942081) has the molecular formula C16H22O and a molecular weight of 230.35 g/mol. Its IUPAC name is 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene.

Molecular Properties

Compound Name2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene
PubChem CID83942081
Molecular FormulaC16H22O
Molecular Weight230.35 g/mol
Exact Mass230.17
IUPAC Name2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene
SMILESCC#CCC(C)c1cc(C)cc(C)c1OCC
InChIInChI=1S/C16H22O/c1-6-8-9-13(4)15-11-12(3)10-14(5)16(15)17-7-2/h10-11,13H,7,9H2,1-5H3
InChIKeyVZYGRXARXWMDQE-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

6-(3,5-dimethyl-2-propoxyphenyl)heptane-3,4-diol
CID 83942268
1-bromo-2-hex-4-yn-2-yl-4,5-dimethylbenzene
CID 83921906
2-[3,5-dimethyl-2-(2-methylpropoxy)phenyl]octane-4,5-diol
CID 83942398
3-amino-3-(2-ethoxy-3,5-dimethylphenyl)propanoic acid
CID 4023553
1-(4-chlorobutan-2-yl)-3,5-dimethyl-2-(2-methylpropoxy)benzene
CID 83942283
1-ethoxy-4-hex-4-yn-2-yl-2-methoxybenzene
CID 83938363
1-chloro-5-hex-4-yn-2-yl-4-methoxy-2-methylbenzene
CID 83937512
2-bromo-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83926220
1-(3,4,5-triethoxyphenyl)pent-3-yn-1-amine
CID 115819903
2-tert-butyl-1-ethoxy-4-hex-4-yn-2-ylbenzene
CID 83934352
2-(aminomethyl)-4-(3,5-dimethyl-2-propoxyphenyl)pentan-1-ol
CID 83942169
2-methoxy-1,5-dimethyl-3-(3-methylhex-4-yn-2-yl)benzene
CID 83941973

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene?
The IUPAC name of 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene (CID 83942081) is 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene.
What is the SMILES notation for 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene?
The canonical SMILES for 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene is CC#CCC(C)c1cc(C)cc(C)c1OCC.
What is the InChIKey of 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene?
The InChIKey is VZYGRXARXWMDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O/c1-6-8-9-13(4)15-11-12(3)10-14(5)16(15)17-7-2/h10-11,13H,7,9H2,1-5H3.
What are the key properties of 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene?
2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene has a molecular weight of 230.35 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-hex-4-yn-2-yl-3,5-dimethylbenzene is sourced from PubChem (CID 83942081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).