3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane

C18H23ClO2 — CID 114623605

IUPAC3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
SMILESCC1(C)CC(Oc2ccc(C#CCCCl)cc2)C(C)(C)O1
InChIInChI=1S/C18H23ClO2/c1-17(2)13-16(18(3,4)21-17)20-15-10-8-14(9-11-15)7-5-6-12-19/h8-11,16H,6,12-13H2,1-4H3
InChIKeyYHKROUOOXBHWHY-UHFFFAOYSA-N
MW306.83 g/mol
LogP4.39
Rot. Bonds3

About 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane

3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane (PubChem CID 114623605) has the molecular formula C18H23ClO2 and a molecular weight of 306.83 g/mol. Its IUPAC name is 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane.

Molecular Properties

Compound Name3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
PubChem CID114623605
Molecular FormulaC18H23ClO2
Molecular Weight306.83 g/mol
Exact Mass306.14
IUPAC Name3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane
SMILESCC1(C)CC(Oc2ccc(C#CCCCl)cc2)C(C)(C)O1
InChIInChI=1S/C18H23ClO2/c1-17(2)13-16(18(3,4)21-17)20-15-10-8-14(9-11-15)7-5-6-12-19/h8-11,16H,6,12-13H2,1-4H3
InChIKeyYHKROUOOXBHWHY-UHFFFAOYSA-N
XLogP4.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.83
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Cresyl glycidyl ether
CID 16606
1-[2-(2-Chloroethoxy)ethoxy]-4-(1,1,3,3-tetramethylbutyl)benzene
CID 105232
1-(Chloromethyl)-4-Ethoxybenzene
CID 2063971
Benzene, 1-(2-methoxyethoxy)-4-methyl-
CID 3086443
1-[2-[2-(2-Chloroethoxy)ethoxy]ethoxy]-4-octylbenzene
CID 105248
1-Chloro-2-hydroxy-3-(4-(2-methoxyethyl)phenoxy)-propane
CID 2793898
1-(4-Chlorobutoxy)-4-methylbenzene
CID 96479
4-((4-Methylphenoxy)methyl)-2-phenyl-1,3,2-dioxaborolane
CID 200496
1,3-Propanediol, 2-(chloromethyl)-2-((p-tolyloxy)methyl)-
CID 203278
1-(Chloromethyl)-4-propoxybenzene
CID 12249108
1-(Chloromethyl)-4-(propan-2-yloxy)benzene
CID 12249109
3-(4-(Chloromethyl)phenoxy)oxolane
CID 14651329

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
The IUPAC name of 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane (CID 114623605) is 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane.
What is the SMILES notation for 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
The canonical SMILES for 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane is CC1(C)CC(Oc2ccc(C#CCCCl)cc2)C(C)(C)O1.
What is the InChIKey of 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
The InChIKey is YHKROUOOXBHWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClO2/c1-17(2)13-16(18(3,4)21-17)20-15-10-8-14(9-11-15)7-5-6-12-19/h8-11,16H,6,12-13H2,1-4H3.
What are the key properties of 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane?
3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane has a molecular weight of 306.83 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorobut-1-ynyl)phenoxy]-2,2,5,5-tetramethyloxolane is sourced from PubChem (CID 114623605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).