[3-methyl-1-(4-methylphenoxy)butyl] hypochlorite

C12H17ClO2 — CID 168765265

IUPAC[3-methyl-1-(4-methylphenoxy)butyl] hypochlorite
SMILESCc1ccc(OC(CC(C)C)OCl)cc1
InChIInChI=1S/C12H17ClO2/c1-9(2)8-12(15-13)14-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyKCYYQUZMOGGNMJ-UHFFFAOYSA-N
MW228.72 g/mol
LogP3.92
Rot. Bonds5

About [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite

[3-methyl-1-(4-methylphenoxy)butyl] hypochlorite (PubChem CID 168765265) has the molecular formula C12H17ClO2 and a molecular weight of 228.72 g/mol. Its IUPAC name is [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite.

Molecular Properties

Compound Name[3-methyl-1-(4-methylphenoxy)butyl] hypochlorite
PubChem CID168765265
Molecular FormulaC12H17ClO2
Molecular Weight228.72 g/mol
Exact Mass228.09
IUPAC Name[3-methyl-1-(4-methylphenoxy)butyl] hypochlorite
SMILESCc1ccc(OC(CC(C)C)OCl)cc1
InChIInChI=1S/C12H17ClO2/c1-9(2)8-12(15-13)14-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3
InChIKeyKCYYQUZMOGGNMJ-UHFFFAOYSA-N
XLogP3.92
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.72
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3,3-bis(4-methylphenoxy)propylphosphane
CID 155662806
chloro-bis(4-methylphenoxy)-(2-methylpropoxy)phosphanium
CID 175546666
1-(1-methoxypropan-2-yloxy)-4-methylbenzene
CID 64765827
N,N-dimethyl-2-(4-methylphenoxy)propan-1-amine
CID 89477371
1-(3,3-dimethylbutan-2-yloxy)-4-methylbenzene
CID 90324406
1-(chloromethyl)-4-[2-(4-methylphenoxy)propyl]benzene
CID 67328041
4-methyl-2-[(4-methylphenoxy)methyl]pentan-1-amine
CID 117241951
3-methyl-2-(4-methylphenoxy)-N-(2-methylpropyl)butan-1-amine
CID 55077780
1-(diethoxymethoxy)-4-methylbenzene
CID 86206447
1-(1-butoxyethoxy)-4-methylbenzene
CID 91451977
2-[4-(4-methylphenyl)phenoxy]propanenitrile
CID 22688508
1-methyl-4-(2,2,5-trimethylhexan-3-yl)benzene
CID 91000681

Frequently Asked Questions

What is the IUPAC name of [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite?
The IUPAC name of [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite (CID 168765265) is [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite.
What is the SMILES notation for [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite?
The canonical SMILES for [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite is Cc1ccc(OC(CC(C)C)OCl)cc1.
What is the InChIKey of [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite?
The InChIKey is KCYYQUZMOGGNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClO2/c1-9(2)8-12(15-13)14-11-6-4-10(3)5-7-11/h4-7,9,12H,8H2,1-3H3.
What are the key properties of [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite?
[3-methyl-1-(4-methylphenoxy)butyl] hypochlorite has a molecular weight of 228.72 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-1-(4-methylphenoxy)butyl] hypochlorite is sourced from PubChem (CID 168765265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).