3-(2-chlorophenoxy)propyl acetate

C11H13ClO3 — CID 59706608

IUPAC3-(2-chlorophenoxy)propyl acetate
SMILESCC(=O)OCCCOc1ccccc1Cl
InChIInChI=1S/C11H13ClO3/c1-9(13)14-7-4-8-15-11-6-3-2-5-10(11)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUHSYULAGLJFWGF-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.67
Rot. Bonds5

About 3-(2-chlorophenoxy)propyl acetate

3-(2-chlorophenoxy)propyl acetate (PubChem CID 59706608) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is 3-(2-chlorophenoxy)propyl acetate.

Molecular Properties

Compound Name3-(2-chlorophenoxy)propyl acetate
PubChem CID59706608
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Name3-(2-chlorophenoxy)propyl acetate
SMILESCC(=O)OCCCOc1ccccc1Cl
InChIInChI=1S/C11H13ClO3/c1-9(13)14-7-4-8-15-11-6-3-2-5-10(11)12/h2-3,5-6H,4,7-8H2,1H3
InChIKeyUHSYULAGLJFWGF-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-acetyloxyethoxy)phenoxy]ethyl acetate
CID 6421422
3-(2-nitrosophenoxy)propyl acetate
CID 174907760
bis[2-(2-chlorophenoxy)ethyl] oxalate
CID 68775442
2-[3-(2-chlorophenoxy)propyl]propanedioic acid
CID 174289413
2-O-[2-(2-chlorophenoxy)ethyl] 1-O-octyl benzene-1,2-dicarboxylate
CID 91731823
10-O-[2-(2-chlorophenoxy)ethyl] 1-O-heptyl decanedioate
CID 91742695
1-chloro-2-(4-methoxybutoxy)benzene
CID 59339544
3-[3-(2-chlorophenoxy)propoxy]propan-1-amine
CID 82353356
4-(2,3-dimethylphenoxy)butyl acetate
CID 69169507
[4-[3-(2-chlorophenoxy)propoxy]phenyl]-phenylmethanone
CID 141062462
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
3-(2-chlorophenoxy)propyl thiocyanate
CID 2227599

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenoxy)propyl acetate?
The IUPAC name of 3-(2-chlorophenoxy)propyl acetate (CID 59706608) is 3-(2-chlorophenoxy)propyl acetate.
What is the SMILES notation for 3-(2-chlorophenoxy)propyl acetate?
The canonical SMILES for 3-(2-chlorophenoxy)propyl acetate is CC(=O)OCCCOc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenoxy)propyl acetate?
The InChIKey is UHSYULAGLJFWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-9(13)14-7-4-8-15-11-6-3-2-5-10(11)12/h2-3,5-6H,4,7-8H2,1H3.
What are the key properties of 3-(2-chlorophenoxy)propyl acetate?
3-(2-chlorophenoxy)propyl acetate has a molecular weight of 228.68 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenoxy)propyl acetate is sourced from PubChem (CID 59706608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).