2-(4-heptan-2-yloxyphenyl)acetyl chloride

C15H21ClO2 — CID 162023754

IUPAC2-(4-heptan-2-yloxyphenyl)acetyl chloride
SMILESCCCCCC(C)Oc1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C15H21ClO2/c1-3-4-5-6-12(2)18-14-9-7-13(8-10-14)11-15(16)17/h7-10,12H,3-6,11H2,1-2H3
InChIKeyYVCAILVKLPPGAU-UHFFFAOYSA-N
MW268.78 g/mol
LogP4.34
Rot. Bonds8

About 2-(4-heptan-2-yloxyphenyl)acetyl chloride

2-(4-heptan-2-yloxyphenyl)acetyl chloride (PubChem CID 162023754) has the molecular formula C15H21ClO2 and a molecular weight of 268.78 g/mol. Its IUPAC name is 2-(4-heptan-2-yloxyphenyl)acetyl chloride.

Molecular Properties

Compound Name2-(4-heptan-2-yloxyphenyl)acetyl chloride
PubChem CID162023754
Molecular FormulaC15H21ClO2
Molecular Weight268.78 g/mol
Exact Mass268.12
IUPAC Name2-(4-heptan-2-yloxyphenyl)acetyl chloride
SMILESCCCCCC(C)Oc1ccc(CC(=O)Cl)cc1
InChIInChI=1S/C15H21ClO2/c1-3-4-5-6-12(2)18-14-9-7-13(8-10-14)11-15(16)17/h7-10,12H,3-6,11H2,1-2H3
InChIKeyYVCAILVKLPPGAU-UHFFFAOYSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.78
LogP ≤ 54.34
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-[(2R)-pentan-2-yl]oxyphenyl]acetic acid
CID 124632287
6-(4-heptylphenoxy)heptanoic acid
CID 22902780
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
4-heptan-2-yloxybenzenethiol
CID 19843806
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
2-(4-hexan-2-yloxyphenyl)ethanol
CID 123674677
4-hexan-2-yloxybenzoic acid
CID 19593666
4-[(2S)-octan-2-yl]oxybenzaldehyde
CID 29003502
4-(4-octan-2-yloxyphenyl)phenol
CID 14419509
4-[4-[(2S)-octan-2-yl]oxyphenyl]phenol
CID 14419511
decan-2-yloxybenzene
CID 12838331
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptan-2-yloxyphenyl)acetyl chloride?
The IUPAC name of 2-(4-heptan-2-yloxyphenyl)acetyl chloride (CID 162023754) is 2-(4-heptan-2-yloxyphenyl)acetyl chloride.
What is the SMILES notation for 2-(4-heptan-2-yloxyphenyl)acetyl chloride?
The canonical SMILES for 2-(4-heptan-2-yloxyphenyl)acetyl chloride is CCCCCC(C)Oc1ccc(CC(=O)Cl)cc1.
What is the InChIKey of 2-(4-heptan-2-yloxyphenyl)acetyl chloride?
The InChIKey is YVCAILVKLPPGAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO2/c1-3-4-5-6-12(2)18-14-9-7-13(8-10-14)11-15(16)17/h7-10,12H,3-6,11H2,1-2H3.
What are the key properties of 2-(4-heptan-2-yloxyphenyl)acetyl chloride?
2-(4-heptan-2-yloxyphenyl)acetyl chloride has a molecular weight of 268.78 g/mol, XLogP of 4.34, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-heptan-2-yloxyphenyl)acetyl chloride is sourced from PubChem (CID 162023754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).