1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one

C13H17ClO2 — CID 92931897

IUPAC1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
SMILESCC(C)c1cccc(OCCC(=O)CCl)c1
InChIInChI=1S/C13H17ClO2/c1-10(2)11-4-3-5-13(8-11)16-7-6-12(15)9-14/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyYCTIFMGHSNWIES-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.39
Rot. Bonds6

About 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one

1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one (PubChem CID 92931897) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
PubChem CID92931897
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
SMILESCC(C)c1cccc(OCCC(=O)CCl)c1
InChIInChI=1S/C13H17ClO2/c1-10(2)11-4-3-5-13(8-11)16-7-6-12(15)9-14/h3-5,8,10H,6-7,9H2,1-2H3
InChIKeyYCTIFMGHSNWIES-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.39
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-(3-propan-2-ylphenoxy)butanoyl chloride
CID 82041570
1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1-(4-fluorophenyl)-3-(3-propan-2-ylphenoxy)propan-1-one
CID 43793564
2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid
CID 94690399
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
N-[2-methyl-4-(3-propan-2-ylphenoxy)butan-2-yl]acetamide
CID 10682991
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
N-(3-amino-3-sulfanylidenepropyl)-N-methyl-3-(3-propan-2-ylphenoxy)propanamide
CID 43291263
3-chloro-N-[2-(3-propan-2-ylphenoxy)ethyl]benzamide
CID 113100237
1-tert-butyl-3-[2-(3-propan-2-ylphenoxy)ethyl]urea
CID 112972410

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one?
The IUPAC name of 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one (CID 92931897) is 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one.
What is the SMILES notation for 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one?
The canonical SMILES for 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one is CC(C)c1cccc(OCCC(=O)CCl)c1.
What is the InChIKey of 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one?
The InChIKey is YCTIFMGHSNWIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-10(2)11-4-3-5-13(8-11)16-7-6-12(15)9-14/h3-5,8,10H,6-7,9H2,1-2H3.
What are the key properties of 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one?
1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one is sourced from PubChem (CID 92931897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).