3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane

C17H25ClO — CID 114535815

IUPAC3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane
SMILESCC1OCCC1(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25ClO/c1-13-17(12-18,9-10-19-13)11-14-5-7-15(8-6-14)16(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyCSRMYMSPOICPRA-UHFFFAOYSA-N
MW280.84 g/mol
LogP4.56
Rot. Bonds3

About 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane

3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane (PubChem CID 114535815) has the molecular formula C17H25ClO and a molecular weight of 280.84 g/mol. Its IUPAC name is 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane.

Molecular Properties

Compound Name3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane
PubChem CID114535815
Molecular FormulaC17H25ClO
Molecular Weight280.84 g/mol
Exact Mass280.16
IUPAC Name3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane
SMILESCC1OCCC1(CCl)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25ClO/c1-13-17(12-18,9-10-19-13)11-14-5-7-15(8-6-14)16(2,3)4/h5-8,13H,9-12H2,1-4H3
InChIKeyCSRMYMSPOICPRA-UHFFFAOYSA-N
XLogP4.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.84
LogP ≤ 54.56
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-[(4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methanol
CID 114535533
4-[[3-(chloromethyl)-2-methyloxolan-3-yl]methyl]-1-ethylpyrazole
CID 114535745
3-(4-tert-butylphenyl)-2-methyloxolan-3-ol
CID 82717330
N-[[3-[(4-fluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]propan-2-amine
CID 114534661
3-(chloromethyl)-2-cyclopropyl-3-[(3,4-dimethylphenyl)methyl]oxolane
CID 104510563
3-(bromomethyl)-3-[(3,4-difluorophenyl)methyl]-2-methyloxolane
CID 114535939
[3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methyloxolan-3-yl]methanol
CID 114535657
[3-(furan-3-ylmethyl)-2-methyloxolan-3-yl]methanol
CID 114535679
[3-(furan-3-ylmethyl)-2-methyloxolan-3-yl]methanamine
CID 114534069
3-[(4-bromophenyl)methyl]-2-methyloxolan-3-ol
CID 82718020
N-[[3-[(3-bromophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 114534984
N-[[3-[(3,5-difluorophenyl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-2-amine
CID 105408565

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
The IUPAC name of 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane (CID 114535815) is 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane.
What is the SMILES notation for 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
The canonical SMILES for 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane is CC1OCCC1(CCl)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
The InChIKey is CSRMYMSPOICPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClO/c1-13-17(12-18,9-10-19-13)11-14-5-7-15(8-6-14)16(2,3)4/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane?
3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane has a molecular weight of 280.84 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylphenyl)methyl]-3-(chloromethyl)-2-methyloxolane is sourced from PubChem (CID 114535815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).