2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one

C15H21ClO2 — CID 82184966

IUPAC2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCCOc1ccc(CC(Cl)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H21ClO2/c1-5-18-12-8-6-11(7-9-12)10-13(16)14(17)15(2,3)4/h6-9,13H,5,10H2,1-4H3
InChIKeyBOTGLNWHIGFROU-UHFFFAOYSA-N
MW268.78 g/mol
LogP3.85
Rot. Bonds5

About 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one

2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one (PubChem CID 82184966) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one
PubChem CID82184966
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one
SMILESCCOc1ccc(CC(Cl)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H21ClO2/c1-5-18-12-8-6-11(7-9-12)10-13(16)14(17)15(2,3)4/h6-9,13H,5,10H2,1-4H3
InChIKeyBOTGLNWHIGFROU-UHFFFAOYSA-N
XLogP3.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 53.85
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-chloro-1-(3-ethoxy-4-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184943
3-(4-ethoxyphenyl)-2-phenylpropanoic acid
CID 20994053
sodium 2-chloro-3-[4-(2,2-dimethylpropoxy)phenyl]propanoate
CID 23668914
1-[chloro-(4-ethoxyphenyl)methyl]-4-(2-methylpropyl)benzene
CID 63431022
tert-butyl 2-(aminomethyl)-3-(4-ethoxyphenyl)propanoate
CID 103522430
(2R)-2-(4-tert-butylphenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544242
1-(4-ethoxyphenyl)butan-2-ol
CID 82161585
1-(4-ethoxyphenoxy)-3,3-dimethylbutan-2-one
CID 43411658
(2S)-2-(aminomethyl)-3-(4-ethoxyphenyl)propanamide
CID 29061664
[(2R)-2-amino-3-(4-ethoxyphenyl)propyl] N-methylcarbamate
CID 118340480
(2S)-2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 100544211
2-(4-chlorophenoxy)-3-(4-ethoxyphenyl)propanoic acid
CID 133241069

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one?
The IUPAC name of 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one (CID 82184966) is 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one is CCOc1ccc(CC(Cl)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one?
The InChIKey is BOTGLNWHIGFROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-5-18-12-8-6-11(7-9-12)10-13(16)14(17)15(2,3)4/h6-9,13H,5,10H2,1-4H3.
What are the key properties of 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one?
2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one has a molecular weight of 268.78 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one is sourced from PubChem (CID 82184966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).