1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one

C13H17ClO2 — CID 82161492

IUPAC1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one
SMILESCCC(=O)C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C13H17ClO2/c1-4-12(15)13(14)10-5-7-11(8-6-10)16-9(2)3/h5-9,13H,4H2,1-3H3
InChIKeyPGYXPXHYLYAPFV-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.73
Rot. Bonds5

About 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one

1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one (PubChem CID 82161492) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one
PubChem CID82161492
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one
SMILESCCC(=O)C(Cl)c1ccc(OC(C)C)cc1
InChIInChI=1S/C13H17ClO2/c1-4-12(15)13(14)10-5-7-11(8-6-10)16-9(2)3/h5-9,13H,4H2,1-3H3
InChIKeyPGYXPXHYLYAPFV-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.73
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

2-(4-propan-2-yloxyphenyl)pentan-3-one
CID 79308465
1-(4-propan-2-yloxyphenyl)-1-propoxybutan-2-one
CID 83225636
1-methoxy-1-(4-propan-2-yloxyphenyl)pentan-2-one
CID 83226792
1-butan-2-yl-4-propan-2-yloxybenzene
CID 18730967
ethyl 3-amino-3-(4-propan-2-yloxyphenyl)propanoate
CID 4201753
2-(4-chlorophenyl)-3-(4-propan-2-yloxyphenyl)propanoic acid
CID 82160569
1-(4-propan-2-yloxyphenyl)butan-1-ol
CID 22486858
ethyl 2-(ethylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 54932724
2-[[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]amino]acetic acid
CID 82314145
ethyl 2-(dimethylamino)-2-(4-propan-2-yloxyphenyl)acetate
CID 116914253
4-chloro-4-(4-propan-2-yloxyphenyl)butan-1-ol
CID 82366966
(4-propan-2-yloxyphenyl)methyl propanoate
CID 130434136

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one?
The IUPAC name of 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one (CID 82161492) is 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one?
The canonical SMILES for 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one is CCC(=O)C(Cl)c1ccc(OC(C)C)cc1.
What is the InChIKey of 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one?
The InChIKey is PGYXPXHYLYAPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-12(15)13(14)10-5-7-11(8-6-10)16-9(2)3/h5-9,13H,4H2,1-3H3.
What are the key properties of 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one?
1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one has a molecular weight of 240.73 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(4-propan-2-yloxyphenyl)butan-2-one is sourced from PubChem (CID 82161492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).