2-(4-hexylphenoxy)acetyl chloride

C14H19ClO2 — CID 86712364

IUPAC2-(4-hexylphenoxy)acetyl chloride
SMILESCCCCCCc1ccc(OCC(=O)Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-2-3-4-5-6-12-7-9-13(10-8-12)17-11-14(15)16/h7-10H,2-6,11H2,1H3
InChIKeyUFMZGSZEDGXASU-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.95
Rot. Bonds8

About 2-(4-hexylphenoxy)acetyl chloride

2-(4-hexylphenoxy)acetyl chloride (PubChem CID 86712364) has the molecular formula C14H19ClO2 and a molecular weight of 254.76 g/mol. Its IUPAC name is 2-(4-hexylphenoxy)acetyl chloride.

Molecular Properties

Compound Name2-(4-hexylphenoxy)acetyl chloride
PubChem CID86712364
Molecular FormulaC14H19ClO2
Molecular Weight254.76 g/mol
Exact Mass254.11
IUPAC Name2-(4-hexylphenoxy)acetyl chloride
SMILESCCCCCCc1ccc(OCC(=O)Cl)cc1
InChIInChI=1S/C14H19ClO2/c1-2-3-4-5-6-12-7-9-13(10-8-12)17-11-14(15)16/h7-10H,2-6,11H2,1H3
InChIKeyUFMZGSZEDGXASU-UHFFFAOYSA-N
XLogP3.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-hexylphenyl)diazenyl]phenoxy]acetyl chloride
CID 22501487
2-(4-octylphenoxy)acetic acid
CID 27145
2-(4-nonylphenoxy)acetamide
CID 54388059
1-hexoxy-4-pentylbenzene
CID 54277450
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4-(4-nonylphenoxy)butanoate
CID 22965467
(4-decylphenyl) acetate
CID 57064765
1-(4-octylphenoxy)-3-(triazol-2-yl)propan-2-one
CID 134139447
1-(4-butylphenoxy)-3-methylbutan-2-one
CID 115492859
2-(4-pentylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 112776801
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
2-[4-(chloromethyl)phenoxy]acetyl chloride
CID 163550432

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenoxy)acetyl chloride?
The IUPAC name of 2-(4-hexylphenoxy)acetyl chloride (CID 86712364) is 2-(4-hexylphenoxy)acetyl chloride.
What is the SMILES notation for 2-(4-hexylphenoxy)acetyl chloride?
The canonical SMILES for 2-(4-hexylphenoxy)acetyl chloride is CCCCCCc1ccc(OCC(=O)Cl)cc1.
What is the InChIKey of 2-(4-hexylphenoxy)acetyl chloride?
The InChIKey is UFMZGSZEDGXASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClO2/c1-2-3-4-5-6-12-7-9-13(10-8-12)17-11-14(15)16/h7-10H,2-6,11H2,1H3.
What are the key properties of 2-(4-hexylphenoxy)acetyl chloride?
2-(4-hexylphenoxy)acetyl chloride has a molecular weight of 254.76 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenoxy)acetyl chloride is sourced from PubChem (CID 86712364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).