2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane

C16H29ClO — CID 66033798

IUPAC2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane
SMILESCC(C)(C)C1CCC(CCl)(CC2CCCO2)CC1
InChIInChI=1S/C16H29ClO/c1-15(2,3)13-6-8-16(12-17,9-7-13)11-14-5-4-10-18-14/h13-14H,4-12H2,1-3H3
InChIKeyBHUSQFVDLYETJK-UHFFFAOYSA-N
MW272.86 g/mol
LogP5.02
Rot. Bonds3

About 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane

2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane (PubChem CID 66033798) has the molecular formula C16H29ClO and a molecular weight of 272.86 g/mol. Its IUPAC name is 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane.

Molecular Properties

Compound Name2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane
PubChem CID66033798
Molecular FormulaC16H29ClO
Molecular Weight272.86 g/mol
Exact Mass272.19
IUPAC Name2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane
SMILESCC(C)(C)C1CCC(CCl)(CC2CCCO2)CC1
InChIInChI=1S/C16H29ClO/c1-15(2,3)13-6-8-16(12-17,9-7-13)11-14-5-4-10-18-14/h13-14H,4-12H2,1-3H3
InChIKeyBHUSQFVDLYETJK-UHFFFAOYSA-N
XLogP5.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.86
LogP ≤ 55.02
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

4-tert-butyl-1-(oxolan-2-ylmethyl)cyclohexan-1-amine
CID 55096392
4-tert-butyl-1-(oxolan-2-ylmethyl)cycloheptan-1-amine
CID 65090010
4-tert-butyl-1-[2-(oxolan-2-yl)ethyl]cyclohexane-1-carboxylic acid
CID 65161890
3-(chloromethyl)-2-methyl-3-(oxolan-2-ylmethyl)oxolane
CID 114535731
2-[[4-tert-butyl-1-(iodomethyl)cyclohexyl]oxymethyl]oxolane
CID 114773000
N-methyl-1-[1-(oxolan-2-ylmethyl)cyclopropyl]methanamine
CID 66025753
[4-tert-butyl-1-[2-(oxolan-2-yl)ethoxy]cyclohexyl]methanamine
CID 65158713
[1-(oxolan-2-ylmethyl)cyclohexyl]methanol
CID 66024131
[1-(oxolan-2-ylmethyl)cyclooctyl]methanamine
CID 80603057
[4-tert-butyl-1-(trimethylsilylmethyl)cyclohexyl]methanamine
CID 106323361
1-(oxolan-2-ylmethyl)cyclohexan-1-ol
CID 65142760
2-(3-chloro-2,2-dimethylpropyl)oxolane
CID 66059944

Frequently Asked Questions

What is the IUPAC name of 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane?
The IUPAC name of 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane (CID 66033798) is 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane.
What is the SMILES notation for 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane?
The canonical SMILES for 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane is CC(C)(C)C1CCC(CCl)(CC2CCCO2)CC1.
What is the InChIKey of 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane?
The InChIKey is BHUSQFVDLYETJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29ClO/c1-15(2,3)13-6-8-16(12-17,9-7-13)11-14-5-4-10-18-14/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane?
2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane has a molecular weight of 272.86 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-tert-butyl-1-(chloromethyl)cyclohexyl]methyl]oxolane is sourced from PubChem (CID 66033798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).