4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane

C17H23ClO3 — CID 79900248

IUPAC4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
SMILESCc1ccc(OC2CCOC3(CCOCC3)C2)c(CCl)c1
InChIInChI=1S/C17H23ClO3/c1-13-2-3-16(14(10-13)12-18)21-15-4-7-20-17(11-15)5-8-19-9-6-17/h2-3,10,15H,4-9,11-12H2,1H3
InChIKeyWSEVALPIIXDGGD-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.84
Rot. Bonds3

About 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane

4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane (PubChem CID 79900248) has the molecular formula C17H23ClO3 and a molecular weight of 310.82 g/mol. Its IUPAC name is 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
PubChem CID79900248
Molecular FormulaC17H23ClO3
Molecular Weight310.82 g/mol
Exact Mass310.13
IUPAC Name4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane
SMILESCc1ccc(OC2CCOC3(CCOCC3)C2)c(CCl)c1
InChIInChI=1S/C17H23ClO3/c1-13-2-3-16(14(10-13)12-18)21-15-4-7-20-17(11-15)5-8-19-9-6-17/h2-3,10,15H,4-9,11-12H2,1H3
InChIKeyWSEVALPIIXDGGD-UHFFFAOYSA-N
XLogP3.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(chloromethyl)-4-methylphenoxy]-1-oxaspiro[5.5]undecane
CID 79900246
[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-5-methylphenyl]methanol
CID 79899358
2-[2-(2,6-dioxaspiro[4.5]decan-9-yloxy)-5-methylphenyl]ethanamine
CID 79908450
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
4-[2-(bromomethyl)-4-fluorophenoxy]-1,9-dioxaspiro[5.5]undecane
CID 107699038
2-[2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)phenyl]ethanamine
CID 79908190
8-[2-(chloromethyl)-4-nitrophenoxy]-5-oxaspiro[3.5]nonane
CID 79899966
2-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-4-fluoroaniline
CID 79904764
9-[2-(bromomethyl)-4-fluorophenoxy]-2,6-dioxaspiro[4.5]decane
CID 107699125
4-(2-bromophenoxy)-1,9-dioxaspiro[5.5]undecane
CID 79905383
9-(2-fluoro-5-methylphenoxy)-6-oxaspiro[4.5]decane
CID 79923322

Frequently Asked Questions

What is the IUPAC name of 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane?
The IUPAC name of 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane (CID 79900248) is 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane.
What is the SMILES notation for 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane?
The canonical SMILES for 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane is Cc1ccc(OC2CCOC3(CCOCC3)C2)c(CCl)c1.
What is the InChIKey of 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane?
The InChIKey is WSEVALPIIXDGGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO3/c1-13-2-3-16(14(10-13)12-18)21-15-4-7-20-17(11-15)5-8-19-9-6-17/h2-3,10,15H,4-9,11-12H2,1H3.
What are the key properties of 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane?
4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane has a molecular weight of 310.82 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(chloromethyl)-4-methylphenoxy]-1,9-dioxaspiro[5.5]undecane is sourced from PubChem (CID 79900248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).