3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane

C14H19ClO — CID 66036150

IUPAC3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(C)c(CC2(CCl)CCOC2)c1
InChIInChI=1S/C14H19ClO/c1-11-3-4-12(2)13(7-11)8-14(9-15)5-6-16-10-14/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyFYAKTGYNNOKYPM-UHFFFAOYSA-N
MW238.76 g/mol
LogP3.49
Rot. Bonds3

About 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane

3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane (PubChem CID 66036150) has the molecular formula C14H19ClO and a molecular weight of 238.76 g/mol. Its IUPAC name is 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane.

Molecular Properties

Compound Name3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
PubChem CID66036150
Molecular FormulaC14H19ClO
Molecular Weight238.76 g/mol
Exact Mass238.11
IUPAC Name3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane
SMILESCc1ccc(C)c(CC2(CCl)CCOC2)c1
InChIInChI=1S/C14H19ClO/c1-11-3-4-12(2)13(7-11)8-14(9-15)5-6-16-10-14/h3-4,7H,5-6,8-10H2,1-2H3
InChIKeyFYAKTGYNNOKYPM-UHFFFAOYSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.76
LogP ≤ 53.49
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-[4-[(2,5-dimethylphenyl)methyl]oxan-4-yl]-N-methylmethanamine
CID 55131213
[3-[(2-chloro-4-methylphenyl)methyl]oxolan-3-yl]methanol
CID 106870599
[3-[(2-methoxy-5-methylphenyl)methyl]oxolan-3-yl]methanol
CID 66059005
3-[(2,5-dimethylphenyl)methyl]oxolane-3-carboxylic acid
CID 62740971
3-(chloromethyl)-3-[(2,5-difluorophenyl)methyl]oxolane
CID 66034129
3-[(4-chloro-2-fluorophenyl)methyl]-3-(chloromethyl)oxolane
CID 114861921
N-[(2,5-dimethylphenyl)methyl]-3-methyloxolan-3-amine
CID 115768702
[1-[(2,5-dimethylphenyl)methyl]cyclopentyl]methanamine
CID 62725292
N-[[3-[(5-fluoro-2-methylphenyl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 105374955
3-(bromomethyl)-3-[(2-methylphenyl)methyl]oxolane
CID 66048541
3-[(2,5-dimethylphenyl)methyl]oxane-3-carboxylic acid
CID 63015767
2-[[1-(bromomethyl)cyclohexyl]methyl]-1,4-dimethylbenzene
CID 66050873

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane?
The IUPAC name of 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane (CID 66036150) is 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane.
What is the SMILES notation for 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane?
The canonical SMILES for 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane is Cc1ccc(C)c(CC2(CCl)CCOC2)c1.
What is the InChIKey of 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane?
The InChIKey is FYAKTGYNNOKYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO/c1-11-3-4-12(2)13(7-11)8-14(9-15)5-6-16-10-14/h3-4,7H,5-6,8-10H2,1-2H3.
What are the key properties of 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane?
3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane has a molecular weight of 238.76 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-[(2,5-dimethylphenyl)methyl]oxolane is sourced from PubChem (CID 66036150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).