1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one

C13H17ClO2 — CID 82051215

IUPAC1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C13H17ClO2/c1-4-5-12(15)11-8-10(14)6-7-13(11)16-9(2)3/h6-9H,4-5H2,1-3H3
InChIKeyIBIOKVNYSVYYFT-UHFFFAOYSA-N
MW240.73 g/mol
LogP4.11
Rot. Bonds5

About 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one

1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one (PubChem CID 82051215) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
PubChem CID82051215
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one
SMILESCCCC(=O)c1cc(Cl)ccc1OC(C)C
InChIInChI=1S/C13H17ClO2/c1-4-5-12(15)11-8-10(14)6-7-13(11)16-9(2)3/h6-9H,4-5H2,1-3H3
InChIKeyIBIOKVNYSVYYFT-UHFFFAOYSA-N
XLogP4.11
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 ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-(5-chloro-2-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82550072
1-(5-methyl-2-propan-2-yloxyphenyl)butan-1-one
CID 82052059
1-(5-chloro-2-propan-2-yloxyphenyl)-2-(4-ethylpiperazin-1-yl)ethanone
CID 93192409
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(5-chloro-2-methoxyphenyl)-4-methylpentan-1-one
CID 62791296
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-[2,5-di(propan-2-yloxy)phenyl]propan-1-one
CID 82267817
1-(5-chloro-2-methoxyphenyl)-3-(propan-2-ylamino)propan-1-one
CID 94271591
4-(5-chloro-2-methoxyphenyl)-4-oxo-N-(4-propan-2-yloxyphenyl)butanamide
CID 108808305
1-[5-chloro-2-(1-fluoropropoxy)phenyl]ethanone
CID 166156338
ethyl 4-chloro-2-propan-2-yloxybenzoate
CID 164894970

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one?
The IUPAC name of 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one (CID 82051215) is 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one.
What is the SMILES notation for 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one?
The canonical SMILES for 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one is CCCC(=O)c1cc(Cl)ccc1OC(C)C.
What is the InChIKey of 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one?
The InChIKey is IBIOKVNYSVYYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-4-5-12(15)11-8-10(14)6-7-13(11)16-9(2)3/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one?
1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one has a molecular weight of 240.73 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-propan-2-yloxyphenyl)butan-1-one is sourced from PubChem (CID 82051215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).