3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane

C15H21ClO — CID 66033688

IUPAC3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane
SMILESCCc1ccc(CC2(CCl)CCCOC2)cc1
InChIInChI=1S/C15H21ClO/c1-2-13-4-6-14(7-5-13)10-15(11-16)8-3-9-17-12-15/h4-7H,2-3,8-12H2,1H3
InChIKeyWJODKQSFWKMYJE-UHFFFAOYSA-N
MW252.78 g/mol
LogP3.83
Rot. Bonds4

About 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane

3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane (PubChem CID 66033688) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane.

Molecular Properties

Compound Name3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane
PubChem CID66033688
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane
SMILESCCc1ccc(CC2(CCl)CCCOC2)cc1
InChIInChI=1S/C15H21ClO/c1-2-13-4-6-14(7-5-13)10-15(11-16)8-3-9-17-12-15/h4-7H,2-3,8-12H2,1H3
InChIKeyWJODKQSFWKMYJE-UHFFFAOYSA-N
XLogP3.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 53.83
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

1-[[1-(chloromethyl)cyclobutyl]methyl]-4-ethylbenzene
CID 66035780
3-(chloromethyl)-3-(2,3-dihydro-1H-inden-5-ylmethyl)oxane
CID 66036644
3-(chloromethyl)-3-(furan-2-ylmethyl)oxane
CID 66036401
3-(bromomethyl)-3-[(4-tert-butylphenyl)methyl]oxane
CID 66043066
3-[(2-bromophenyl)methyl]-3-(chloromethyl)oxane
CID 66033462
3-ethyl-3-[[4-[(3-ethyloxetan-3-yl)methyl]phenyl]methyl]oxetane
CID 139997866
1-[4-[(4-ethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 62905195
1-[1-[(4-ethylphenyl)methyl]cyclohexyl]-N-methylmethanamine
CID 63507472
3-(chloromethyl)-3-(2-ethoxyethyl)oxane
CID 66036187
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
CID 66034852
[1-[(4-ethylphenyl)methyl]cyclopropyl]methanol
CID 66025212
3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methyl]phenyl]phenyl]methyl]oxetane
CID 130476683

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane?
The IUPAC name of 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane (CID 66033688) is 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane.
What is the SMILES notation for 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane?
The canonical SMILES for 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane is CCc1ccc(CC2(CCl)CCCOC2)cc1.
What is the InChIKey of 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane?
The InChIKey is WJODKQSFWKMYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-2-13-4-6-14(7-5-13)10-15(11-16)8-3-9-17-12-15/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane?
3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane has a molecular weight of 252.78 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-[(4-ethylphenyl)methyl]oxane is sourced from PubChem (CID 66033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).