5-(4-chlorophenoxy)pentanoate

C11H12ClO3- — CID 7037411

IUPAC5-(4-chlorophenoxy)pentanoate
SMILESO=C([O-])CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c12-9-4-6-10(7-5-9)15-8-2-1-3-11(13)14/h4-7H,1-3,8H2,(H,13,14)/p-1
InChIKeyDCZDRIPLJUPMKH-UHFFFAOYSA-M
MW227.67 g/mol
LogP1.64
Rot. Bonds6

About 5-(4-chlorophenoxy)pentanoate

5-(4-chlorophenoxy)pentanoate (PubChem CID 7037411) has the molecular formula C11H12ClO3- and a molecular weight of 227.67 g/mol. Its IUPAC name is 5-(4-chlorophenoxy)pentanoate.

Molecular Properties

Compound Name5-(4-chlorophenoxy)pentanoate
PubChem CID7037411
Molecular FormulaC11H12ClO3-
Molecular Weight227.67 g/mol
Exact Mass227.05
IUPAC Name5-(4-chlorophenoxy)pentanoate
SMILESO=C([O-])CCCCOc1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c12-9-4-6-10(7-5-9)15-8-2-1-3-11(13)14/h4-7H,1-3,8H2,(H,13,14)/p-1
InChIKeyDCZDRIPLJUPMKH-UHFFFAOYSA-M
XLogP1.64
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.67
LogP ≤ 51.64
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

4-(4-ethoxyphenoxy)butanoate
CID 2392386
4-(4-chlorophenoxy)butanehydrazide
CID 61059745
ethyl 7-(4-chlorophenoxy)heptanoate
CID 158846599
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
potassium 4-(4-methylphenoxy)butanoate
CID 19205465
2-[5-(4-chlorophenoxy)pentanoyl]oxirane-2-carboxylic acid
CID 22367662
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641
potassium 4-pyridin-4-yloxybutanoate
CID 23703747
2-[3-(4-chlorophenoxy)propyl]propanedioic acid
CID 131842659
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
11-[2-(10-carboxylatodecoxy)phenoxy]undecanoate
CID 100934303

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenoxy)pentanoate?
The IUPAC name of 5-(4-chlorophenoxy)pentanoate (CID 7037411) is 5-(4-chlorophenoxy)pentanoate.
What is the SMILES notation for 5-(4-chlorophenoxy)pentanoate?
The canonical SMILES for 5-(4-chlorophenoxy)pentanoate is O=C([O-])CCCCOc1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenoxy)pentanoate?
The InChIKey is DCZDRIPLJUPMKH-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H13ClO3/c12-9-4-6-10(7-5-9)15-8-2-1-3-11(13)14/h4-7H,1-3,8H2,(H,13,14)/p-1.
What are the key properties of 5-(4-chlorophenoxy)pentanoate?
5-(4-chlorophenoxy)pentanoate has a molecular weight of 227.67 g/mol, XLogP of 1.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenoxy)pentanoate is sourced from PubChem (CID 7037411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).