3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane

C16H23ClO — CID 79763347

IUPAC3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane
SMILESCCC(C)c1ccc(C(Cl)C2CCOC2C)cc1
InChIInChI=1S/C16H23ClO/c1-4-11(2)13-5-7-14(8-6-13)16(17)15-9-10-18-12(15)3/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyFGUSDHPRMIJRPW-UHFFFAOYSA-N
MW266.81 g/mol
LogP4.91
Rot. Bonds4

About 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane

3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane (PubChem CID 79763347) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane
PubChem CID79763347
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane
SMILESCCC(C)c1ccc(C(Cl)C2CCOC2C)cc1
InChIInChI=1S/C16H23ClO/c1-4-11(2)13-5-7-14(8-6-13)16(17)15-9-10-18-12(15)3/h5-8,11-12,15-16H,4,9-10H2,1-3H3
InChIKeyFGUSDHPRMIJRPW-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.81
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
CID 79762541
[(4-butan-2-ylphenyl)-chloromethyl]cyclooctane
CID 65023335
5-[chloro-(2-methyloxolan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80500878
3-(1-chloro-2-phenylethyl)-2-methyloxolane
CID 79762751
2-[(4-butan-2-ylphenyl)-chloromethyl]-2,3-dihydro-1-benzofuran
CID 63430500
3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane
CID 79763438
1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene
CID 103165604
1-(3,4-diethylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 115482207
[4-(2-methylbutan-2-yl)phenyl]-(2-methyloxolan-3-yl)methanol
CID 79762806
(4-fluorophenyl)-(2-methyloxolan-3-yl)methanamine
CID 79757879
N-[(2-methyloxolan-3-yl)-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 79755119
3-(difluoromethyl)-2-methyloxolane
CID 171762048

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane?
The IUPAC name of 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane (CID 79763347) is 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane.
What is the SMILES notation for 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane?
The canonical SMILES for 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane is CCC(C)c1ccc(C(Cl)C2CCOC2C)cc1.
What is the InChIKey of 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane?
The InChIKey is FGUSDHPRMIJRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-4-11(2)13-5-7-14(8-6-13)16(17)15-9-10-18-12(15)3/h5-8,11-12,15-16H,4,9-10H2,1-3H3.
What are the key properties of 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane?
3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane has a molecular weight of 266.81 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butan-2-ylphenyl)-chloromethyl]-2-methyloxolane is sourced from PubChem (CID 79763347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).