1-chloro-1-(2-hexoxyphenyl)butan-2-one

C16H23ClO2 — CID 82160760

IUPAC1-chloro-1-(2-hexoxyphenyl)butan-2-one
SMILESCCCCCCOc1ccccc1C(Cl)C(=O)CC
InChIInChI=1S/C16H23ClO2/c1-3-5-6-9-12-19-15-11-8-7-10-13(15)16(17)14(18)4-2/h7-8,10-11,16H,3-6,9,12H2,1-2H3
InChIKeyKZIBICRNJHUPTH-UHFFFAOYSA-N
MW282.81 g/mol
LogP4.90
Rot. Bonds9

About 1-chloro-1-(2-hexoxyphenyl)butan-2-one

1-chloro-1-(2-hexoxyphenyl)butan-2-one (PubChem CID 82160760) has the molecular formula C16H23ClO2 and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-chloro-1-(2-hexoxyphenyl)butan-2-one.

Molecular Properties

Compound Name1-chloro-1-(2-hexoxyphenyl)butan-2-one
PubChem CID82160760
Molecular FormulaC16H23ClO2
Molecular Weight282.81 g/mol
Exact Mass282.14
IUPAC Name1-chloro-1-(2-hexoxyphenyl)butan-2-one
SMILESCCCCCCOc1ccccc1C(Cl)C(=O)CC
InChIInChI=1S/C16H23ClO2/c1-3-5-6-9-12-19-15-11-8-7-10-13(15)16(17)14(18)4-2/h7-8,10-11,16H,3-6,9,12H2,1-2H3
InChIKeyKZIBICRNJHUPTH-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-1-(3-hexoxy-2-methoxyphenyl)butan-2-one
CID 82160613
(1S)-1-(2-octoxyphenyl)ethanol
CID 55223229
(1R)-1-(2-nonoxyphenyl)ethanol
CID 78944592
1-octoxy-2-propan-2-ylbenzene
CID 64765685
(1S)-1-(2-hexoxyphenyl)propan-1-ol
CID 78930140
1-(2-heptoxyphenyl)propan-1-ol
CID 43503487
(1S)-1-(2-heptoxyphenyl)propan-1-ol
CID 78944609
2-amino-1-(2-hexoxyphenyl)ethanol
CID 102543640
(1R)-2-amino-1-(2-hexoxyphenyl)ethanol
CID 124500421
(1S)-1-(2-heptoxyphenyl)ethanamine
CID 78936557
(1S)-1-(2-octoxyphenyl)ethanamine
CID 78944069
1-(2-decoxyphenyl)propan-1-amine
CID 63501298

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2-hexoxyphenyl)butan-2-one?
The IUPAC name of 1-chloro-1-(2-hexoxyphenyl)butan-2-one (CID 82160760) is 1-chloro-1-(2-hexoxyphenyl)butan-2-one.
What is the SMILES notation for 1-chloro-1-(2-hexoxyphenyl)butan-2-one?
The canonical SMILES for 1-chloro-1-(2-hexoxyphenyl)butan-2-one is CCCCCCOc1ccccc1C(Cl)C(=O)CC.
What is the InChIKey of 1-chloro-1-(2-hexoxyphenyl)butan-2-one?
The InChIKey is KZIBICRNJHUPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO2/c1-3-5-6-9-12-19-15-11-8-7-10-13(15)16(17)14(18)4-2/h7-8,10-11,16H,3-6,9,12H2,1-2H3.
What are the key properties of 1-chloro-1-(2-hexoxyphenyl)butan-2-one?
1-chloro-1-(2-hexoxyphenyl)butan-2-one has a molecular weight of 282.81 g/mol, XLogP of 4.90, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(2-hexoxyphenyl)butan-2-one is sourced from PubChem (CID 82160760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).