4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane

C18H25ClO2 — CID 79900246

IUPAC4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane
SMILESCc1ccc(OC2CCOC3(CCCCC3)C2)c(CCl)c1
InChIInChI=1S/C18H25ClO2/c1-14-5-6-17(15(11-14)13-19)21-16-7-10-20-18(12-16)8-3-2-4-9-18/h5-6,11,16H,2-4,7-10,12-13H2,1H3
InChIKeyRJTSUNJRYALELP-UHFFFAOYSA-N
MW308.85 g/mol
LogP4.99
Rot. Bonds3

About 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane

4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane (PubChem CID 79900246) has the molecular formula C18H25ClO2 and a molecular weight of 308.85 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane
PubChem CID79900246
Molecular FormulaC18H25ClO2
Molecular Weight308.85 g/mol
Exact Mass308.15
IUPAC Name4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane
SMILESCc1ccc(OC2CCOC3(CCCCC3)C2)c(CCl)c1
InChIInChI=1S/C18H25ClO2/c1-14-5-6-17(15(11-14)13-19)21-16-7-10-20-18(12-16)8-3-2-4-9-18/h5-6,11,16H,2-4,7-10,12-13H2,1H3
InChIKeyRJTSUNJRYALELP-UHFFFAOYSA-N
XLogP4.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.85
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
CID 79900248
9-[2-(chloromethyl)-4-methoxyphenoxy]-6-oxaspiro[4.5]decane
CID 79899956
9-[4-bromo-2-(chloromethyl)phenoxy]-6-oxaspiro[4.5]decane
CID 79894152
[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-5-methylphenyl]methanol
CID 79899358
9-(2-fluoro-5-methylphenoxy)-6-oxaspiro[4.5]decane
CID 79923322
8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane
CID 79899966
1-[5-fluoro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-N-methylmethanamine
CID 107695140
(1R)-1-[5-methyl-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]ethanol
CID 79899388
4-(4-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79923185
4-(4-bromo-2-methylphenoxy)-1-oxaspiro[5.5]undecane
CID 79906041
(1R)-1-[5-methyl-2-(5-oxaspiro[3.5]nonan-8-yloxy)phenyl]ethanol
CID 79893699
2-[5-chloro-2-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]ethanamine
CID 79908194

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane?
The IUPAC name of 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane (CID 79900246) is 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane.
What is the SMILES notation for 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane?
The canonical SMILES for 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane is Cc1ccc(OC2CCOC3(CCCCC3)C2)c(CCl)c1.
What is the InChIKey of 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane?
The InChIKey is RJTSUNJRYALELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO2/c1-14-5-6-17(15(11-14)13-19)21-16-7-10-20-18(12-16)8-3-2-4-9-18/h5-6,11,16H,2-4,7-10,12-13H2,1H3.
What are the key properties of 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane?
4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane has a molecular weight of 308.85 g/mol, XLogP of 4.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane is sourced from PubChem (CID 79900246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).