2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone

C14H19ClO2 — CID 82266293

IUPAC2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
SMILESCc1cc(OC(C)C)c(C)c(C)c1C(=O)CCl
InChIInChI=1S/C14H19ClO2/c1-8(2)17-13-6-9(3)14(12(16)7-15)11(5)10(13)4/h6,8H,7H2,1-5H3
InChIKeyQYUIVFPRJYXWHT-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.82
Rot. Bonds4

About 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone

2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone (PubChem CID 82266293) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
PubChem CID82266293
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone
SMILESCc1cc(OC(C)C)c(C)c(C)c1C(=O)CCl
InChIInChI=1S/C14H19ClO2/c1-8(2)17-13-6-9(3)14(12(16)7-15)11(5)10(13)4/h6,8H,7H2,1-5H3
InChIKeyQYUIVFPRJYXWHT-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.82
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

1-(4-methoxy-2,3,6-trimethylphenyl)-2-sulfanylethanone
CID 116829931
1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)ethanone
CID 82053386
1-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82053390
2,3-dihydroxy-6-methyl-4-propan-2-yloxybenzamide
CID 145120654
1-(3-chloro-2,5-dimethyl-6-propan-2-yloxyphenyl)butan-1-one
CID 82266800
2-ethyl-3,6-dimethyl-4-propan-2-yloxyphenol
CID 162375132
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
methyl 4-(4-methoxy-2,3,6-trimethylphenyl)-4-oxobutanoate
CID 82552645
2-chloro-1-(2-methoxy-4,5-dimethylphenyl)ethanone
CID 82048758
ethyl 2-(3-chloro-2,4-dimethyl-6-propan-2-yloxyphenyl)acetate
CID 82553188
2-chloro-1-(4-chloro-2,3,5,6-tetramethylphenyl)ethanone
CID 23455350
3-amino-2-hydroxy-1-(4-methoxy-2,3,6-trimethylphenyl)propan-1-one
CID 116826679

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone?
The IUPAC name of 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone (CID 82266293) is 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone.
What is the SMILES notation for 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone?
The canonical SMILES for 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone is Cc1cc(OC(C)C)c(C)c(C)c1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone?
The InChIKey is QYUIVFPRJYXWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-8(2)17-13-6-9(3)14(12(16)7-15)11(5)10(13)4/h6,8H,7H2,1-5H3.
What are the key properties of 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone?
2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone has a molecular weight of 254.76 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2,3,6-trimethyl-4-propan-2-yloxyphenyl)ethanone is sourced from PubChem (CID 82266293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).