4-(3-propan-2-ylphenoxy)butanoyl chloride

C13H17ClO2 — CID 82041570

IUPAC4-(3-propan-2-ylphenoxy)butanoyl chloride
SMILESCC(C)c1cccc(OCCCC(=O)Cl)c1
InChIInChI=1S/C13H17ClO2/c1-10(2)11-5-3-6-12(9-11)16-8-4-7-13(14)15/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyDYRIGHMBPKPDDR-UHFFFAOYSA-N
MW240.73 g/mol
LogP3.73
Rot. Bonds6

About 4-(3-propan-2-ylphenoxy)butanoyl chloride

4-(3-propan-2-ylphenoxy)butanoyl chloride (PubChem CID 82041570) has the molecular formula C13H17ClO2 and a molecular weight of 240.73 g/mol. Its IUPAC name is 4-(3-propan-2-ylphenoxy)butanoyl chloride.

Molecular Properties

Compound Name4-(3-propan-2-ylphenoxy)butanoyl chloride
PubChem CID82041570
Molecular FormulaC13H17ClO2
Molecular Weight240.73 g/mol
Exact Mass240.09
IUPAC Name4-(3-propan-2-ylphenoxy)butanoyl chloride
SMILESCC(C)c1cccc(OCCCC(=O)Cl)c1
InChIInChI=1S/C13H17ClO2/c1-10(2)11-5-3-6-12(9-11)16-8-4-7-13(14)15/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyDYRIGHMBPKPDDR-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 53.73
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

1-propan-2-yl-3-[3-(3-propan-2-ylphenoxy)propoxy]benzene
CID 2426201
1-chloro-4-(3-propan-2-ylphenoxy)butan-2-one
CID 92931897
6-(3-propan-2-ylphenoxy)hexan-1-ol
CID 103867881
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
2-(3-propan-2-ylphenoxy)ethanethiol
CID 21131503
1-(4-fluorophenyl)-3-(3-propan-2-ylphenoxy)propan-1-one
CID 43793564
2-oxo-2-[2-(3-propan-2-ylphenoxy)ethylamino]acetic acid
CID 94690399
methyl 4-[3-(1-aminoethyl)phenoxy]butanoate
CID 60879024
2-(3-propan-2-ylphenoxy)ethanamine;hydrochloride
CID 178200701
ethane;2-(3-propan-2-ylphenoxy)ethanethiol
CID 144874001
4-[3-[(1R)-1-aminoethyl]phenoxy]-N-methylbutanamide
CID 78953849
1-bromo-3-[2-(3-propan-2-ylphenoxy)ethoxy]benzene
CID 63457183

Frequently Asked Questions

What is the IUPAC name of 4-(3-propan-2-ylphenoxy)butanoyl chloride?
The IUPAC name of 4-(3-propan-2-ylphenoxy)butanoyl chloride (CID 82041570) is 4-(3-propan-2-ylphenoxy)butanoyl chloride.
What is the SMILES notation for 4-(3-propan-2-ylphenoxy)butanoyl chloride?
The canonical SMILES for 4-(3-propan-2-ylphenoxy)butanoyl chloride is CC(C)c1cccc(OCCCC(=O)Cl)c1.
What is the InChIKey of 4-(3-propan-2-ylphenoxy)butanoyl chloride?
The InChIKey is DYRIGHMBPKPDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO2/c1-10(2)11-5-3-6-12(9-11)16-8-4-7-13(14)15/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 4-(3-propan-2-ylphenoxy)butanoyl chloride?
4-(3-propan-2-ylphenoxy)butanoyl chloride has a molecular weight of 240.73 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-propan-2-ylphenoxy)butanoyl chloride is sourced from PubChem (CID 82041570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).